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

• ChemBase ID: 213062
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)N[C@H](C(=O)NCCC(=O)O)C
• Canonical SMILES: OC(=O)CCNC(=O)[C@@H](NC(=O)c1cccc2c1c1ccccc1C2=O)C
• InChI: InChI=1S/C20H18N2O5/c1-11(19(26)21-10-9-16(23)24)22-20(27)15-8-4-7-14-17(15)12-5-2-3-6-13(12)18(14)25/h2-8,11H,9-10H2,1H3,(H,21,26)(H,22,27)(H,23,24)/t11-/m0/s1
• InChIKey: BHRGWJHZKQMGJI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268972
• PubChem CID: 7095364

CALCULATED PROPERTIES

• Acid pKa: 4.0217233
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.12926675
• LogD (pH = 7.4): -1.7871068
• Log P: 1.3593718
• Molar Refractivity: 97.7682 cm^3
• Polarizability: 38.218918 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds