(2S)-2-{[3-(2-oxo-2H-chromen-3-yl)phenyl]formamido}propanoic acid

• ChemBase ID: 212779
• Molecular Formular: C19H15NO5
• Molecular Mass: 337.3261
• Monoisotopic Mass: 337.09502259
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(C(=O)N[C@H](C(=O)O)C)ccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cccc(c1)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C19H15NO5/c1-11(18(22)23)20-17(21)14-7-4-6-12(9-14)15-10-13-5-2-3-8-16(13)25-19(15)24/h2-11H,1H3,(H,20,21)(H,22,23)/t11-/m0/s1
• InChIKey: KUSAKFMNZBMDEJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(2-oxo-2H-chromen-3-yl)phenyl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{[3-(2-oxochromen-3-yl)phenyl]formamido}propanoic acid

Database IDs

• PubChem SID: 164268689
• PubChem CID: 7095122

CALCULATED PROPERTIES

• Acid pKa: 3.213916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3082645
• LogD (pH = 7.4): -0.87045825
• Log P: 2.5725114
• Molar Refractivity: 90.5543 cm^3
• Polarizability: 34.251717 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds