(2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 193187
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H21NO6/c1-13-14(2)22(27)29-19-11-16(8-9-17(13)19)28-12-20(24)23-18(21(25)26)10-15-6-4-3-5-7-15/h3-9,11,18H,10,12H2,1-2H3,(H,23,24)(H,25,26)/t18-/m0/s1
• InChIKey: DRRKROHDVNVZLV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164249097
• PubChem CID: 1792817

CALCULATED PROPERTIES

• Acid pKa: 3.405481
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8360924
• LogD (pH = 7.4): -0.48310107
• Log P: 2.9184241
• Molar Refractivity: 104.6519 cm^3
• Polarizability: 40.608624 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds