(2S)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid

• ChemBase ID: 205012
• Molecular Formular: C21H18ClNO6
• Molecular Mass: 415.82372
• Monoisotopic Mass: 415.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H18ClNO6/c1-11-13-8-15(22)17(28-2)10-16(13)29-21(27)14(11)9-18(24)23-19(20(25)26)12-6-4-3-5-7-12/h3-8,10,19H,9H2,1-2H3,(H,23,24)(H,25,26)/t19-/m0/s1
• InChIKey: HZRJBYGCMKVULA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164260922
• PubChem CID: 1771630

CALCULATED PROPERTIES

• Acid pKa: 3.2468138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6469468
• LogD (pH = 7.4): -0.5566967
• Log P: 2.8801513
• Molar Refractivity: 104.8835 cm^3
• Polarizability: 40.701485 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