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

• ChemBase ID: 201692
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H19NO6/c1-12-15-9-8-14(27-2)10-17(15)28-21(26)16(12)11-18(23)22-19(20(24)25)13-6-4-3-5-7-13/h3-10,19H,11H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1
• InChIKey: YXMJGNXPILDVJZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257602
• PubChem CID: 1761393

CALCULATED PROPERTIES

• Acid pKa: 3.336212
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12766874
• LogD (pH = 7.4): -1.1420722
• Log P: 2.2761066
• Molar Refractivity: 100.0787 cm^3
• Polarizability: 38.770737 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds