Name: FMOC-(S)-3-AMINO-3-(4-METHYL-PHENYL)-PROPIONIC ACID
SKU: 479064-99-8

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Basic Information

Molecular Structure:
CAS No.:	479064-99-8
Name:	FMOC-(S)-3-AMINO-3-(4-METHYL-PHENYL)-PROPIONIC ACID

Formula:	C₂₅H₂₃NO₄
Molecular Weight:	401.4544
Synonyms:	Fmoc-S-3-Amino-3-(4-methyl-phenyl)-propionic acid;
Density:	1.254 g/cm³
Boiling Point:	627.5 °C at 760 mmHg
Flash Point:	333.3 °C
PSA:	75.63000
LogP:	5.44040

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Specification

The Benzenepropanoic acid, beta-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-methyl-,(betaS)-, with the CAS registry number 479064-99-8, is also known as Fmoc-S-3-Amino-3-(4-methyl-phenyl)-propionic acid. It belongs to the product categories of 3-Amino-3-phenylpropionic Acid Analogs; 3-Amino-3-phenylpropanoic Acid Analogs; B-Amino. This chemical's molecular formula is C₂₅H₂₃NO₄ and formula weight is 401.45. What's more, its systematic name is called (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-methylphenyl)propanoic acid.

Physical properties of Benzenepropanoic acid, beta-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-4-methyl-,(betaS)-: (1)ACD/LogP: 5.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.29; (4)ACD/LogD (pH 7.4): 2.52; (5)ACD/BCF (pH 5.5): 510; (6)ACD/BCF (pH 7.4): 8.65; (7)ACD/KOC (pH 5.5): 1261.87; (8)ACD/KOC (pH 7.4): 21.41; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.625; (13)Molar Refractivity: 113.27 cm³; (14)Molar Volume: 320 cm³; (15)Surface Tension: 55.3 dyne/cm; (16)Density: 1.254 g/cm³; (17)Flash Point: 333.3 °C; (18)Enthalpy of Vaporization: 97.62 kJ/mol; (19)Boiling Point: 627.5 °C at 760 mmHg; (20)Vapour Pressure: 1.3E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C[C@@H](c1ccc(cc1)C)NC(=O)OCC4c2ccccc2c3c4cccc3
(2)InChI: InChI=1/C25H23NO4/c1-16-10-12-17(13-11-16)23(14-24(27)28)26-25(29)30-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1
(3)InChIKey: QVNBKPSESKXKBL-QHCPKHFHBE