C21H23N3O5 L-Ornithine, N5-(aminokarbonyl)-N2-[(9H-fluoren-9-ylmethoxy)karbonyl]- (9CI, ACI)

produkt

C21H23N3O5 L-Ornithine, N5-(aminokarbonyl)-N2-[(9H-fluoren-9-ylmethoxy)karbonyl]- (9CI, ACI)

Basisynformaasje:


Produkt Detail

Produkt Tags

Fysike eigenskippen

Key Physical Properties Wearde Betingst
Molekulêr gewicht 397.43 -
Kookpunt (foarsein) 671,5±55,0 °C Druk: 760 Torr
Tichtheid (foarsein) 1,316±0,06 g/cm3 Temp: 20 °C; Druk: 760 Torr
pKa (foarsein) 3,84±0,21 Meast soere Temp: 25 °C

Oare nammen en identifiers

Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCCNC(=O)N

Isomere SMILES C(OC(N[C@@H](CCCNC(N)=O)C(O)=O)=O)C1C=2C(C=3C1=CC=CC3)=CC=CC2

InChI

InChI=1S/C21H23N3O5/c22-20(27)23-11-5-10-18(19(25)26)24-21(28)29-12-17-15-8-3-1-6- 13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H, 5,10-12H2,(H,24,28)(H,25, 26)(H3,22,23,27)/t18-/m0/s1

InChI Key

NBMSMZSRTIOFOK-SFHVURJKSA-N

6 Oare nammen foar dizze stof

N5-(aminokarbonyl)-N2-[(9H-fluoren-9-ylmethoxy)karbonyl]-L-ornithine (ACI); (2S)-5-(karbamoylamino)-2-(9H-fluoren-9-ylmethox ycarbonylamino)pentanoic acid; (2S)-5-(karbamoylamino)-2-([[(9H-fluoren-9-yl)methoxy]karbonyl]amino)pentaansûr; 218: PN: U S20070042401 PAGE: 29 opeaske protein; 909: PN: WO2006135786 PAGE: 59 opeaske protein; Fmoc-L-Citrulline

Eksperimintele Spectra

Spectra beskikber
1H NMR
13C NMR
Mis

Foarsein Eigenskippen

Eigenskippen beskikber
Biologysk
Gemysk
Tichtheid
Lipinski
Struktuer Related
Thermal

Biologysk

Besit Wearde Betingst Boarne
Biokonsintraasjefaktor 54.3 pH 1; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 52.8 pH 2; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 40,0 pH 3; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 11.7 pH 4; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.45 pH 5; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 6; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 7; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 8; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 pH 9; Temp: 25 °C (1) ACD
Biokonsintraasjefaktor 1.0 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 606 pH 1; Temp: 25 °C (1) ACD
Koc 589 pH 2; Temp: 25 °C (1) ACD
Koc 446 pH 3; Temp: 25 °C (1) ACD
Koc 130 pH 4; Temp: 25 °C (1) ACD
Koc 16.2 pH 5; Temp: 25 °C (1) ACD

 

Besit Wearde Betingst Boarne
Koc 1.76 pH 6; Temp: 25 °C (1) ACD
Koc 1.0 pH 7; Temp: 25 °C (1) ACD
Koc 1.0 pH 8; Temp: 25 °C (1) ACD
Koc 1.0 pH 9; Temp: 25 °C (1) ACD
Koc 1.0 pH 10; Temp: 25 °C (1) ACD
logD 2.59 pH 1; Temp: 25 °C (1) ACD
logD 2.57 pH 2; Temp: 25 °C (1) ACD
logD 2.45 pH 3; Temp: 25 °C (1) ACD
logD 1.92 pH 4; Temp: 25 °C (1) ACD
logD 1.01 pH 5; Temp: 25 °C (1) ACD
logD 0.05 pH 6; Temp: 25 °C (1) ACD
logD -0.76 pH 7; Temp: 25 °C (1) ACD
logD -1.10 pH 8; Temp: 25 °C (1) ACD
logD -1.15 pH 9; Temp: 25 °C (1) ACD
logD -1.16 pH 10; Temp: 25 °C (1) ACD
logP 2.591±0.426 Temp: 25 °C (1) ACD
Mass Intrinsic Solubility 4,8 x 10-3 g/L Temp: 25 °C (1) ACD
Massasolubiliteit 4,8 x 10-3 g/L pH 1; Temp: 25 °C (1) ACD
Massasolubiliteit 5,2 x 10-3 g/L pH 2; Temp: 25 °C (1) ACD
Massasolubiliteit 6,8 x 10-3 g/L pH 3; Temp: 25 °C (1) ACD
Massasolubiliteit 0,023 g/L pH 4; Temp: 25 °C (1) ACD
Massasolubiliteit 0,18 g/L pH 5; Temp: 25 °C (1) ACD
Massasolubiliteit 1,7 g/L pH 6; Temp: 25 °C (1) ACD
Massasolubiliteit 11 g/L pH 7; Temp: 25 °C (1) ACD
Massasolubiliteit 23 g/L pH 8; Temp: 25 °C (1) ACD
Massasolubiliteit 27 g/L pH 9; Temp: 25 °C (1) ACD
Massasolubiliteit 27 g/L pH 10; Temp: 25 °C (1) ACD
Massasolubiliteit 0,032 g/L Unbuffered wetter pH 4,18; Temp: 25 °C (1) ACD
Molêre yntrinsike oplosberens 1,2 x 10-5 mol/l Temp: 25 °C (1) ACD
Molêre oplosberens 1,2 x 10-5 mol/l pH 1; Temp: 25 °C (1) ACD
Molêre oplosberens 1,3 x 10-5 mol/L pH 2; Temp: 25 °C (1) ACD
Molêre oplosberens 1,7 x 10-5 mol/L pH 3; Temp: 25 °C (1) ACD

 

Besit Wearde Betingst Boarne
Molêre oplosberens 5,7 x 10-5 mol/L pH 4; Temp: 25 °C (1) ACD
Molêre oplosberens 4,6 x 10-4 mol/L pH 5; Temp: 25 °C (1) ACD
Molêre oplosberens 4,2 x 10-3 mol/L pH 6; Temp: 25 °C (1) ACD
Molêre oplosberens 0,027 mol/L pH 7; Temp: 25 °C (1) ACD
Molêre oplosberens 0,059 mol/L pH 8; Temp: 25 °C (1) ACD
Molêre oplosberens 0,067 mol/L pH 9; Temp: 25 °C (1) ACD
Molêre oplosberens 0,068 mol/L pH 10; Temp: 25 °C (1) ACD
Molêre oplosberens 8,0 x 10-5 mol/L Unbuffered wetter pH 4,18; Temp: 25 °C (1) ACD
Molekulêr gewicht 397.43    
pKa 3,84±0,21 Meast soere Temp: 25 °C (1) ACD
pKa -0,21±0,70 Meast Basic Temp: 25 °C (1) ACD
Dampdruk 6,01 x 10-19 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 1,316±0,06 g/cm3 Temp: 20 °C; Druk: 760 Torr (1) ACD
Molar Volume 301,8±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 9   (1) ACD
H Aksepteurs 8   (1) ACD
H Donateurs 5   (1) ACD
H Donor / Akseptor Sum 13   (1) ACD
logP 2.591±0.426 Temp: 25 °C (1) ACD
Molekulêr gewicht 397.43    

(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Struktuer Related

Besit Wearde

Betingst

Boarne
Polar Surface Area 131 A2 (1) ACD

(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Thermal

Besit Wearde Betingst Boarne
Kookpunt 671,5±55,0 °C Druk: 760 Torr (1) ACD
Entalpy fan ferdamping 103,64±3,0 kJ/mol Druk: 760 Torr (1) ACD
Flash Point 359,9±31,5 °C   (1) ACD

(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Foarsein Spectra

Spectra beskikber
1H NMR
13C NMR

Regeljouwing ynformaasje

Regeljouwing List: IECSC, TCSI, VNECI fertroulike saaklike ynformaasje: Iepenbier

Regeljouwing synonimen
Fmoc-L-2-amino-5-ureido-n-valeric acid IECSC

-

L-Ornithine, N5-(aminokarbonyl)-N2-[(9H-fluoren-9-ylmethoxy)karbonyl]- TCSI, VNECI

-

Details per Lân / Ynternasjonale & Oare Listen Lân- / Regio-ynformaasje beskikber

Sina Gearfetting

Ynventaris Status op IECSC

Ynventarisaasje fan besteande gemyske stoffen yn Sina Listed Name(s): Fmoc-L-2-amino-5-ureido-n-valeric acid

Taiwan Gearfetting

Ynventarisstatus op TCSI Taiwan Government Gazette

Fietnam Gearfetting

Ynventarisaasje Status op VNECI

Fietnam Draft National Chemical Inventory


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