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

• ChemBase ID: 795703
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: C(=O)([C@H](Cc1ccc(cc1)N)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)N)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H22N2O4/c25-16-11-9-15(10-12-16)13-22(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,13-14,25H2,(H,26,29)(H,27,28)/t22-/m0/s1
• InChIKey: VALNSJHHRPSUDO-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-aminophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-3-(4-aminophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (S)-2-((((9H-Fluoren-9-yl)Methoxy)carbonyl)aMino)-3-(4-aMinophenyl)propanoic acid

Database IDs

• CAS Number: 174132-31-1

CALCULATED PROPERTIES

• Acid pKa: 3.6802819
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2625022
• LogD (pH = 7.4): 0.66725147
• Log P: 3.1446168
• Molar Refractivity: 113.8965 cm^3
• Polarizability: 44.733284 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%