(2S)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 213547
• Molecular Formular: C19H16N2O5
• Molecular Mass: 352.34074
• Monoisotopic Mass: 352.10592162
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C19H16N2O5/c22-17-9-6-13-11-14(7-8-16(13)26-17)20-19(25)21-15(18(23)24)10-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,23,24)(H2,20,21,25)/t15-/m0/s1
• InChIKey: RLDRQCCBPPMQCJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(2-oxochromen-6-yl)carbamoyl]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164269457
• PubChem CID: 7096477

CALCULATED PROPERTIES

• Acid pKa: 3.5321188
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.65349925
• LogD (pH = 7.4): -0.7512681
• Log P: 2.6142745
• Molar Refractivity: 95.1825 cm^3
• Polarizability: 35.539654 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds