(2S)-4-(2,5-dichlorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

• ChemBase ID: 809643
• Molecular Formular: C25H21Cl2NO4
• Molecular Mass: 470.34454
• Monoisotopic Mass: 469.08476352
• SMILES: C(=O)([C@H](CCc1c(ccc(c1)Cl)Cl)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1cc(Cl)ccc1Cl)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21Cl2NO4/c26-16-10-11-22(27)15(13-16)9-12-23(24(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,10-11,13,21,23H,9,12,14H2,(H,28,31)(H,29,30)/t23-/m0/s1
• InChIKey: UOCBTSHHSQSHBI-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,5-dichlorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC Traditional name: (2S)-4-(2,5-dichlorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (S)-4-(2,5-DICHLORO-PHENYL)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7800996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.632883
• LogD (pH = 7.4): 3.082892
• Log P: 6.3543015
• Molar Refractivity: 123.4067 cm^3
• Polarizability: 49.162384 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%