CAS No.77087-60-6,3-[[(1,1-Dimethylethoxy)carbonyl]amino]-L-alanine methyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	77087-60-6
Name:	3-[[(1,1-Dimethylethoxy)carbonyl]amino]-L-alanine methyl ester
Article Data:	21

Formula:	C₉H₁₈N₂O₄
Molecular Weight:	218.253
Synonyms:	(2S)-2-Amino-3-[(tert-butoxycarbonyl)amino]propionicacid methyl ester;
Density:	1.107 g/cm³
Boiling Point:	325.7 °C at 760 mmHg
Flash Point:	150.8 °C
PSA:	90.65000
LogP:	1.10260

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Specification

The 3-[[(1,1-Dimethylethoxy)carbonyl]amino]-L-alanine methyl ester, with CAS registry number 77087-60-6, has the systematic name of methyl 3-[(tert-butoxycarbonyl)amino]-L-alaninate. Its molecular weight is 218.25. And the chemical formula of this chemical is C₉H₁₈N₂O₄.

Physical properties of 3-[[(1,1-Dimethylethoxy)carbonyl]amino]-L-alanine methyl ester: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.3; (7)ACD/KOC (pH 5.5): 10.09; (8)ACD/KOC (pH 7.4): 79.65; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 59.08 Å²; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 54.34 cm³; (15)Molar Volume: 196.9 cm³; (16)Polarizability: 21.54×10^-24cm³; (17)Surface Tension: 38 dyne/cm; (18)Density: 1.107 g/cm³; (19)Flash Point: 150.8 °C; (20)Enthalpy of Vaporization: 56.78 kJ/mol; (21)Boiling Point: 325.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000227 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)OC)N
(2)InChI: InChI=1/C9H18N2O4/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6H,5,10H2,1-4H3,(H,11,13)/t6-/m0/s1
(3)InChIKey: AXLHVTKGDPVANO-LURJTMIEBD
(4)Std. InChI: InChI=1S/C9H18N2O4/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6H,5,10H2,1-4H3,(H,11,13)/t6-/m0/s1
(5)Std. InChIKey: AXLHVTKGDPVANO-LURJTMIESA-N