CAS No.58457-98-0,(S)-Methyl 2-N-Cbz-3-N-Boc-propanoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	58457-98-0
Name:	(S)-Methyl 2-N-Cbz-3-N-Boc-propanoate
Article Data:	21

Formula:	C₁₇H₂₄N₂O₆
Molecular Weight:	352.387
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;
Density:	1.177 g/cm³
Boiling Point:	514.325 °C at 760 mmHg
Flash Point:	264.855 °C
PSA:	102.96000
LogP:	2.76090

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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