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

• ChemBase ID: 205967
• Molecular Formular: C18H20ClNO6
• Molecular Mass: 381.8075
• Monoisotopic Mass: 381.09791505
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H20ClNO6/c1-8(2)16(17(22)23)20-15(21)6-11-9(3)10-5-12(19)14(25-4)7-13(10)26-18(11)24/h5,7-8,16H,6H2,1-4H3,(H,20,21)(H,22,23)/t16-/m0/s1
• InChIKey: ZWQDIIMVCQNQMS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261877
• PubChem CID: 1806308

CALCULATED PROPERTIES

• Acid pKa: 3.3401108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25525102
• LogD (pH = 7.4): -1.017311
• Log P: 2.3999813
• Molar Refractivity: 94.0151 cm^3
• Polarizability: 36.683617 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