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

• ChemBase ID: 213615
• Molecular Formular: C26H22N2O5
• Molecular Mass: 442.46328
• Monoisotopic Mass: 442.15287181
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)NCCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCNC(=O)[C@@H](NC(=O)c1cccc2c1c1ccccc1C2=O)Cc1ccccc1
• InChI: InChI=1S/C26H22N2O5/c29-22(30)13-14-27-26(33)21(15-16-7-2-1-3-8-16)28-25(32)20-12-6-11-19-23(20)17-9-4-5-10-18(17)24(19)31/h1-12,21H,13-15H2,(H,27,33)(H,28,32)(H,29,30)/t21-/m0/s1
• InChIKey: CMARCKXACUALQV-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269525
• PubChem CID: 16405139

CALCULATED PROPERTIES

• Acid pKa: 4.0503073
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5544503
• LogD (pH = 7.4): -0.11381054
• Log P: 3.0156982
• Molar Refractivity: 122.3872 cm^3
• Polarizability: 47.79982 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds