(2S)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid

• ChemBase ID: 204986
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO7/c1-12-15(11-18(24)23-20(21(25)26)13-7-5-4-6-8-13)22(27)30-17-10-14(28-2)9-16(29-3)19(12)17/h4-10,20H,11H2,1-3H3,(H,23,24)(H,25,26)/t20-/m0/s1
• InChIKey: QIMKNHWXFSGMCZ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164260896
• PubChem CID: 1771553

CALCULATED PROPERTIES

• Acid pKa: 3.1320827
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.22238883
• LogD (pH = 7.4): -1.3382145
• Log P: 2.1184351
• Molar Refractivity: 106.5419 cm^3
• Polarizability: 41.31386 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds