(2S)-2-[(2S)-2-[(9-oxo-9H-fluoren-4-yl)formamido]propanamido]-3-phenylpropanoic acid

• ChemBase ID: 213282
• Molecular Formular: C26H22N2O5
• Molecular Mass: 442.46328
• Monoisotopic Mass: 442.15287181
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: O=C([C@@H](NC(=O)c1cccc2c1c1ccccc1C2=O)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C26H22N2O5/c1-15(24(30)28-21(26(32)33)14-16-8-3-2-4-9-16)27-25(31)20-13-7-12-19-22(20)17-10-5-6-11-18(17)23(19)29/h2-13,15,21H,14H2,1H3,(H,27,31)(H,28,30)(H,32,33)/t15-,21-/m0/s1
• InChIKey: DVVYNCMTLVPQJJ-BTYIYWSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(9-oxo-9H-fluoren-4-yl)formamido]propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(9-oxofluoren-4-yl)formamido]propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164269192
• PubChem CID: 16404970

CALCULATED PROPERTIES

• Acid pKa: 3.757573
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6042649
• LogD (pH = 7.4): 0.066094
• Log P: 3.3474498
• Molar Refractivity: 122.1817 cm^3
• Polarizability: 47.799816 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds