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L-Lysine,N2,N6-bis[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester

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Name

L-Lysine,N2,N6-bis[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester

EINECS 244-251-6
CAS No. 21160-82-7 Density 1.289 g/cm3
PSA 148.78000 LogP 6.19690
Solubility N/A Melting Point N/A
Formula C28H29N3O8 Boiling Point 713.5 °C at 760 mmHg
Molecular Weight 535.554 Flash Point 385.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 21160-82-7 (Z-LYS(Z)-ONP) Hazard Symbols N/A
Synonyms

Lysine,N2,N6-dicarboxy-, N2,N6-dibenzyl p-nitrophenyl ester, L- (8CI);N,N'-Bis(benzyloxycarbonyl)-L-lysine p-nitrophenyl ester;

 

L-Lysine,N2,N6-bis[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester Specification

The L-Lysine,N2,N6-bis[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester, with the CAS registry number 21160-82-7, is also known as N,N'-Bis(benzyloxycarbonyl)-L-lysine p-nitrophenyl ester. Its EINECS registry number is 244-251-6. This chemical's molecular formula is C28H29N3O8 and molecular weight is 535.55. What's more, its IUPAC name is (4-Nitrophenyl)2-[phenylmethoxycarbonyl-[4-(phenylmethoxycarbonylamino)butyl]amino acetate and systematic name is called 4-Nitrophenyl N-[(benzyloxy)carbonyl]-N-(4-{[(benzyloxy)carbonyl]amino}butyl)glycinate.

Physical properties about L-Lysine,N2,N6-bis[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester are: (1) ACD/LogP: 5.97; (2) # of Rule of 5 Violations: 3; (3) ACD/LogD (pH 5.5): 5.97; (4) ACD/LogD (pH 7.4): 5.97; (5) ACD/BCF (pH 5.5): 20281.24; (6) ACD/BCF (pH 7.4): 20281.11; (7) ACD/KOC (pH 5.5): 42131.24; (8) ACD/KOC (pH 7.4): 42130.96; (9) #H bond acceptors: 11; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 16; (12) Polar Surface Area: 131.2 Å2; (13) Index of Refraction: 1.594; (14) Molar Refractivity: 141.04 cm3; (15) Molar Volume: 415.3 cm3; (16) Surface Tension: 54.7 dyne/cm; (17) Density: 1.289 g/cm3; (18) Flash Point: 385.3 °C; (19) Enthalpy of Vaporization: 104.3 kJ/mol; (20) Boiling Point: 713.5 °C at 760 mmHg; (21) Vapour Pressure: 3.31E-20 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1ccc(cc1)[N+]([O-])=O)CN(C(=O)OCc2ccccc2)CCCCNC(=O)OCc3ccccc3
(2) InChI: InChI=1/C28H29N3O8/c32-26(39-25-15-13-24(14-16-25)31(35)36)19-30(28(34)38-21-23-11-5-2-6-12-23)18-8-7-17-29-27(33)37-20-22-9-3-1-4-10-22/h1-6,9-16H,7-8,17-21H2,(H,29,33)
(3) InChIKey: MNVSGIGRAHZSAY-UHFFFAOYAI

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