(2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 199149
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-13-16-9-10-19(29-3)14(2)21(16)30-23(28)17(13)12-20(25)24-18(22(26)27)11-15-7-5-4-6-8-15/h4-10,18H,11-12H2,1-3H3,(H,24,25)(H,26,27)/t18-/m0/s1
• InChIKey: YEZYVQLHXZTURW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164255059
• PubChem CID: 1754434

CALCULATED PROPERTIES

• Acid pKa: 3.51858
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1043832
• LogD (pH = 7.4): -0.29156414
• Log P: 3.0781891
• Molar Refractivity: 109.8749 cm^3
• Polarizability: 42.371403 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