![C20H31NO5 Heptanoic acid, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethylester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptanoic acid, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethylester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Featured Image](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Heptanoic acid, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethylester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Key Physical Properties | Wearde | Betingst |
| Molekuul gewicht | 365.46 | - |
| Kookpunt (foarsein) | 504,1±50,0 °C | Druk: 760 Torr |
| Tichtheid (foarsein) | 1,091±0,06 g/cm3 | Temp: 20 °C;Druk: 760 Torr |
| pKa (foarsein) | 11,82±0,46 | Meast soere Temp: 25 °C |
Canonical SMILES O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Isomere SMILES [C@H]([C@@H](CC(OC(C)(C)C)=O)O)(NC(OCC1=CC=CC=C1)=O)[C@H] (CC)C
InChI
InChI=1S/C20H31NO5/c1-6-14(2)18(16(22)12-17(23)26-20(3,4)5)21-19(24)25-13-15-10- 8-7-9-11-15/h7-11,14,16,18,22H,6,12-13H2,1-5 H3,(H,21,24)/t14-,16+,18-/ m0/s1
InChI Key
AZTSBAWJROLRIQ-LESCRADOSA-N
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Tichtheid |
| Lipinski |
| Struktuer Related |
| Thermal |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 616 | pH 1;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 2;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 3;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 4;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 5;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 6;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 7;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 617 | pH 8;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 616 | pH 9;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 604 | pH 10;Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| Koc | 3450 | pH 1;Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 2;Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 3;Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 4;Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 5;Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 6;Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 7;Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 8;Temp: 25 °C | (1) ACD |
| Koc | 3450 | pH 9;Temp: 25 °C | (1) ACD |
| Koc | 3390 | pH 10;Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 1;Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| logD | 3.97 | pH 2;Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 3;Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 4;Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 5;Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 6;Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 7;Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 8;Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 9;Temp: 25 °C | (1) ACD |
| logD | 3.96 | pH 10;Temp: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 0,062 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,062 g/L | pH 1;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,062 g/L | pH 2;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,062 g/L | pH 3;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,062 g/L | pH 4;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,062 g/L | pH 5;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,062 g/L | pH 6;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,062 g/L | pH 7;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,062 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,062 g/L | pH 9;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,062 g/L | pH 10;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 0,062 g/L | Unbuffered wetter pH 6,99;Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 1,7 x 10-4 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 1;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 2;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 3;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 4;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 5;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 6;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 7;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 8;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 9;Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 1,7 x 10-4 mol/L | pH 10;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 1,7 x 10-4 mol/L | Unbuffered wetter pH 6,99;Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 365.46 | ||
| pKa | 11,82±0,46 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | -1,56±0,70 | Meast Basic Temp: 25 °C | (1) ACD |
| Dampdruk | 5,56 x 10-11 Torr | Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tichtheid
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,091±0,06 g/cm3 | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
| Molar Volume | 334,7±3,0 cm3/mol | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij draaibare obligaasjes | 12 | (1) ACD | |
| H Aksepteurs | 6 | (1) ACD | |
| H Donateurs | 2 | (1) ACD | |
| H Donor / Akseptor Sum | 8 | (1) ACD | |
| logP | 3.974±0.543 | Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 365.46 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Polar Surface Area | 84.9 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Besit | Wearde | Betingst | Boarne |
| Kookpunt | 504,1±50,0 °C | Druk: 760 Torr | (1) ACD |
| Entalpy fan ferdamping | 81,44±3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flash Point | 258,6±30,1 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
| Koade | Hazard Statement | Boarne |
| H301 | Giftich as ynslikken | European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast foarkommende notifikaasjes, European Chemical Agency (ECHA) Classification & Labeling Ynventaris - Notifisearre klassifikaasje en etikettering - meast serieuze notifikaasjes |
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