(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-phenylphenyl)propanoic acid

• ChemBase ID: 77324
• Molecular Formular: C30H25NO4
• Molecular Mass: 463.5238
• Monoisotopic Mass: 463.17835829
• SMILES: N([C@@H](Cc1ccc(cc1)c1ccccc1)C(=O)O)C(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H25NO4/c32-29(33)28(18-20-14-16-22(17-15-20)21-8-2-1-3-9-21)31-30(34)35-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,31,34)(H,32,33)/t28-/m0/s1
• InChIKey: VSGACONKQRJFGX-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-phenylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-phenylphenyl)propanoic acid
• Synonyms: 4-Phenyl-D-phenylalanine, N-FMOC protected; 3-(4-Biphenylyl)-N-Fmoc-D-alanine; 3-(4-联苯基)-N-Fmoc-D-丙氨酸

Database IDs

• CAS Number: 205526-38-1
• MDL Number: MFCD00191199
• PubChem SID: 162042197
• PubChem CID: 2761797

CALCULATED PROPERTIES

• Acid pKa: 3.9178047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.76033
• LogD (pH = 7.4): 3.144567
• Log P: 6.348869
• Molar Refractivity: 134.3323 cm^3
• Polarizability: 54.61164 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%