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L-Alanine,3-[[(1,1-dimethylethoxy)carbonyl]amino]-N-[(phenylmethoxy)carbonyl]-, methylester (58457-98-0)

Identification
Name:L-Alanine,3-[[(1,1-dimethylethoxy)carbonyl]amino]-N-[(phenylmethoxy)carbonyl]-, methylester
Synonyms:methyl N-[(benzyloxy)carbonyl]-3-[(tert-butoxycarbonyl)amino]-L-alaninate;L-alanine, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-N-[(phenylmethoxy)carbonyl]-, methyl ester;Methyl N-[(benzyloxy)carbonyl]-3-[(tert-butoxycarbonyl)amino]-L-alaninate;3-[[(1,1-Dimethylethoxy)carbonyl]amino]-N-[(phenylmethoxy)carbonyl]-L-alanine methyl ester;
CAS:58457-98-0
Molecular Formula: C17H24N2O6
Molecular Weight: 352.38
InChI: InChI=1/C17H24N2O6/c1-17(2,3)25-15(21)18-10-13(14(20)23-4)19-16(22)24-11-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,21)(H,19,22)/t13-/m0/s1
Molecular Structure: (C17H24N2O6) methyl N-[(benzyloxy)carbonyl]-3-[(tert-butoxycarbonyl)amino]-L-alaninate;L-alanine, 3-[[(1,1-dimeth...
Properties
Density:1.177
Refractive index:1.513
Specification:

The (S)-Methyl 2-N-Cbz-3-N-Boc-propanoate, with the CAS registry number 58457-98-0, has the systematic name of methyl N-[(benzyloxy)carbonyl]-3-[(tert-butoxycarbonyl)amino]-L-alaninate. The molecular formula of the chemical is C17H24N2O6.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 381; (6)ACD/BCF (pH 7.4): 381; (7)ACD/KOC (pH 5.5): 2451; (8)ACD/KOC (pH 7.4): 2449; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 102.96 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 89.937 cm3; (15)Molar Volume: 299.315 cm3; (16)Polarizability: 35.654×10-24cm3; (17)Surface Tension: 42.564 dyne/cm; (18)Density: 1.177 g/cm3; (19)Flash Point: 264.855 °C; (20)Enthalpy of Vaporization: 78.594 kJ/mol; (21)Boiling Point: 514.325 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)OC)NC(=O)OCc1ccccc1
(2)InChI: InChI=1/C17H24N2O6/c1-17(2,3)25-15(21)18-10-13(14(20)23-4)19-16(22)24-11-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,21)(H,19,22)/t13-/m0/s1
(3)InChIKey: MDMZRMHNXPKKND-ZDUSSCGKBH

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