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

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

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Product Detail

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Molecular Luj 397.43 ib -
Boiling Point (Predicted) 671.5 ± 55.0 ° C Xov: 760 Torr
Density (Tswv Ntuj) 1.316 ± 0.06 g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 3.84 ± 0.21 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

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

Kev sim Spectra

Spectra muaj
1 H NMR
13 C NMR
Pawg

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Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
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Kub

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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 ua 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)

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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)

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR

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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

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L-Ornithine, N5-(aminocarbonyl)-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- TSI, VNECI

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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


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