C21H23N3O5 L-Ornithine, N5-(aminocarbonyl)-N2- [(9H-fluoren-9-ylmethoxy) carbonyl]- (9CI, ACI)
Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
Molecular Luj | 397.43 ib | - |
Boiling Point (Predicted) | 671.5 ± 55.0 ° C | Xov: 760 Torr |
Ceev (Predicted) | 1.316 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
pKa (Predicted) | 3.84 ± 0.21 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCNC(=O)N
Isomeric SMILES C(OC(N[C@@H](CCNC(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 Lwm Lub Npe rau Cov Khoom no
N5- (Aminocarbonyl)-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine (ACI); (2S)-5-(Carbamoylamino)-2-(9H-fluoren-9-ylmethox ycarbonylamino) pentanoic acid; (2S)-5-(Carbamoylamino)-2-([[(9H-fluoren-9-yl)methoxy]carbonyl]amino) pentanoic acid; 218: PN: U S20070042401 PAGE: 29 thov cov protein; 909: PN: WO2006135786 PAGE: 59 thov cov protein; Fmoc-L-Citrulline hmoov
Spectra muaj
1 H NMR
13 C NMR
Pawg
Cov khoom muaj |
Tshuaj lom neeg |
Tshuaj |
Qhov ntom |
Lipinski |
Cov qauv ntsig txog |
Kub |
Tshuaj lom neeg
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Bioconcentration Factor | 54.3 ib | pH 1; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 52.8 ib | pH 2; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 40.0 Nws | pH 3; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 11.7 ib | pH 4; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.45 Nws | pH 5; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 6; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 7; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 8; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 9; Kub: 25 ° C | (1) ACD |
Bioconcentration Factor | 1.0 | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tshuaj
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Koc | 606 | pH 1; Kub: 25 ° C | (1) ACD |
Koc | 589 ib | pH 2; Kub: 25 ° C | (1) ACD |
Koc | 446 ib | pH 3; Kub: 25 ° C | (1) ACD |
Koc | 130 | pH 4; Kub: 25 ° C | (1) ACD |
Koc | 16.2 | pH 5; Kub: 25 ° C | (1) ACD |
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Koc | 1.76 ib | pH 6; Kub: 25 ° C | (1) ACD |
Koc | 1.0 | pH 7; Kub: 25 ° C | (1) ACD |
Koc | 1.0 | pH 8; Kub: 25 ° C | (1) ACD |
Koc | 1.0 | pH 9; Kub: 25 ° C | (1) ACD |
Koc | 1.0 | pH 10; Kub: 25 ° C | (1) ACD |
logD | 2.59 ib | pH 1; Kub: 25 ° C | (1) ACD |
logD | 2.57 ib | pH 2; Kub: 25 ° C | (1) ACD |
logD | 2.45 Nws | pH 3; Kub: 25 ° C | (1) ACD |
logD | 1.92 ib | pH 4; Kub: 25 ° C | (1) ACD |
logD | 1.01 Nws | pH 5; Kub: 25 ° C | (1) ACD |
logD | 0.05 Nws | pH 6; Kub: 25 ° C | (1) ACD |
logD | -0.76 | pH 7; Kub: 25 ° C | (1) ACD |
logD | -1.10 | pH 8; Kub: 25 ° C | (1) ACD |
logD | -1.15 | pH 9; Kub: 25 ° C | (1) ACD |
logD | -1.16 | pH 10; Kub: 25 ° C | (1) ACD |
logP | 2.591 ± 0.426 | Kub: 25 ° C | (1) ACD |
Mass Intrinsic Solubility | 4.8 x 10-3 g / L | Kub: 25 ° C | (1) ACD |
Loj Solubility | 4.8 x 10-3 g / L | pH 1; Kub: 25 ° C | (1) ACD |
Loj Solubility | 5.2 x 10-3 g / L | pH 2; Kub: 25 ° C | (1) ACD |
Loj Solubility | 6.8 x 10-3 g / L | pH 3; Kub: 25 ° C | (1) ACD |
Loj Solubility | 0.023 g / L | pH 4; Kub: 25 ° C | (1) ACD |
Loj Solubility | 0.18 g / L | pH 5; Kub: 25 ° C | (1) ACD |
Loj Solubility | 1.7 g / L | pH 6; Kub: 25 ° C | (1) ACD |
Loj Solubility | 11 g / L | pH 7; Kub: 25 ° C | (1) ACD |
Loj Solubility | 23 g / L | pH 8; Kub: 25 ° C | (1) ACD |
Loj Solubility | 27 g / L | pH 9; Kub: 25 ° C | (1) ACD |
Loj Solubility | 27 g / L | pH 10; Kub: 25 ° C | (1) ACD |
Loj Solubility | 0.032 g / L | Unbuffered Dej pH 4.18; Kub: 25 ° C | (1) ACD |
Molar Intrinsic Solubility | 1.2 x 10-5 mol / L | Kub: 25 ° C | (1) ACD |
Molar Solubility | 1.2 x 10-5 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
Molar Solubility | 1.3 x 10-5 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
Molar Solubility | 1.7 x 10-5 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Molar Solubility | 5.7 x 10-5 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
Molar Solubility | 4.6 x 10-4 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
Molar Solubility | 4.2 x 10-3 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.027 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.059 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.067 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
Molar Solubility | 0.068 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
Molar Solubility | 8.0 x 10-5 mol / L | Unbuffered Dej pH 4.18; Kub: 25 ° C | (1) ACD |
Molecular Luj | 397.43 ib | ||
pKa | 3.84 ± 0.21 | Feem ntau acidic kub: 25 ° C | (1) ACD |
pKa | 0.21 ± 0.70 hli | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
Vapor Siab | 6.01 x 10-19 Torr | Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Qhov ntom
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Qhov ntom | 1.316 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
Molar Volume | 301.8 ± 3.0 cm3 / mol | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Dawb Rotatable Bonds | 9 | (1) ACD | |
H Txais | 8 | (1) ACD | |
H Pub | 5 | (1) ACD | |
H Pub/Acceptor Sum | 13 | (1) ACD | |
logP | 2.591 ± 0.426 | Kub: 25 ° C | (1) ACD |
Molecular Luj | 397.43 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Cov qauv ntsig txog
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Polar Surface Area | 131 A2 | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kub
Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
Boiling Point | 671.5 ± 55.0 ° C | Xov: 760 Torr | (1) ACD |
Enthalpy ntawm Vaporization | 103.64 ± 3.0 kJ/mol | Xov: 760 Torr | (1) ACD |
Flash Point | 359.9 ± 31.5 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
Regulatory List: IECSC, TCSI, VNECI Cov Ntaub Ntawv Qhia Txog Kev Lag Luam: Public
Regulatory Synonyms | ||
Fmoc-L-2-amino-5-ureido-n-valeric acid | IECSC | - |
L-Ornithine, N5-(aminocarbonyl)-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- | TSI, VNECI | - |
Paub meej los ntawm Lub Tebchaws / Thoob Ntiaj Teb & Lwm Cov Npe Lub Tebchaws / Cheeb Tsam Cov Ntaub Ntawv Muaj
Suav Summary
Inventory Status ntawm IECSC
Cov Khoom Muag Khoom Siv Tshuaj Hauv Suav Teb Cov Npe: Fmoc-L-2-amino-5-ureido-n-valeric acid
Taiwan Summary
Cov Ntaub Ntawv Cov Ntaub Ntawv ntawm TCSI Taiwan Government Gazette
Viet Nam Summary
Inventory Status ntawm VNECI
Vietnam Draft National Chemical Inventory