CAS No.479064-91-0,Fmoc-(S)-3-Amino-3-(4-chlorophenyl)propionic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	479064-91-0
Name:	Fmoc-(S)-3-Amino-3-(4-chlorophenyl)propionic acid

Formula:	C₂₄H₂₀ClNO₄
Molecular Weight:	421.87
Synonyms:	(3S)-3-(4-Chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid;
Density:	1.336 g/cm³
Boiling Point:	642.204 °C at 760 mmHg
Flash Point:	342.193 °C

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Specification

The IUPAC name of Fmoc-(S)-3-Amino-3-(4-chlorophenyl)propionic acid is (3S)-3-(4-chlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid. With the CAS registry number 479064-91-0, it is also named as Benzenepropanoic acid,4-chloro-b-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-,(bS)-. The product's categories are 3-Amino-3-phenylpropionic Acid Analogs; 3-Amino-3-phenylpropanoic Acid Analogs; API intermediates; B-Amino. In addition, its molecular formula is C₂₄H₂₀ClNO₄and its molecular weight is 421.87.

The other characteristics of Fmoc-(S)-3-Amino-3-(4-chlorophenyl)propionic acid can be summarized as: (1)ACD/LogP: 5.75; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.33; (4)ACD/LogD (pH 7.4): 2.58; (5)ACD/BCF (pH 5.5): 528.64; (6)ACD/BCF (pH 7.4): 9.35; (7)ACD/KOC (pH 5.5): 1223.06; (8)ACD/KOC (pH 7.4): 21.63; (9)H bond acceptors: 5; (10)H bond donors: 2; (11)Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 113.34 cm³; (15)Molar Volume: 315.7 cm³; (16)Polarizability: 44.93×10^-24cm³; (17)Surface Tension: 58 dyne/cm; (18)Density: 1.336 g/cm³; (19)Flash Point: 342.2 °C; (20)Enthalpy of Vaporization: 99.61 kJ/mol; (21)Boiling Point: 642.2 °C at 760 mmHg; (22)Vapour Pressure: 2.27E-17 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1ccc(cc1)[C@@H](NC(=O)OCC4c2ccccc2c3c4cccc3)CC(=O)O
(2)InChI:InChI=1/C24H20ClNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
(3)InChIKey:VDMPMJZDURHZTB-QFIPXVFZBB
(4)Std. InChI:InChI=1S/C24H20ClNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
(5)Std. InChIKey:VDMPMJZDURHZTB-QFIPXVFZSA-N