(2S)-2-[(3,4-dichlorophenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 810011
• Molecular Formular: C25H21Cl2NO4
• Molecular Mass: 470.34454
• Monoisotopic Mass: 469.08476352
• SMILES: C(=O)([C@@H](Cc1cc(c(cc1)Cl)Cl)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C25H21Cl2NO4/c26-22-10-9-15(12-23(22)27)11-16(24(29)30)13-28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,16,21H,11,13-14H2,(H,28,31)(H,29,30)/t16-/m0/s1
• InChIKey: GGYUNTWUTWYCGD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3,4-dichlorophenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-2-[(3,4-dichlorophenyl)methyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-3-(3,4-DICHLORO-PHENYL)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.071793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.602326
• LogD (pH = 7.4): 2.9265585
• Log P: 6.043014
• Molar Refractivity: 123.6627 cm^3
• Polarizability: 49.193623 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%