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

• ChemBase ID: 212203
• Molecular Formular: C19H16N2O5
• Molecular Mass: 352.34074
• Monoisotopic Mass: 352.10592162
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)N[C@H](C(=O)O)C)ccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)Nc1cccc(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C19H16N2O5/c1-11(17(22)23)20-19(25)21-14-7-4-6-12(9-14)15-10-13-5-2-3-8-16(13)26-18(15)24/h2-11H,1H3,(H,22,23)(H2,20,21,25)/t11-/m0/s1
• InChIKey: DCQFARAGFSBCSN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268113
• PubChem CID: 7094757

CALCULATED PROPERTIES

• Acid pKa: 3.5590749
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.69122195
• LogD (pH = 7.4): -0.73085165
• Log P: 2.626036
• Molar Refractivity: 95.0156 cm^3
• Polarizability: 35.60192 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds