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

• ChemBase ID: 206967
• Molecular Formular: C19H22ClNO6
• Molecular Mass: 395.83408
• Monoisotopic Mass: 395.11356511
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl)C
• InChI: InChI=1S/C19H22ClNO6/c1-5-9(2)17(18(23)24)21-16(22)7-12-10(3)11-6-13(20)15(26-4)8-14(11)27-19(12)25/h6,8-9,17H,5,7H2,1-4H3,(H,21,22)(H,23,24)/t9-,17+/m1/s1
• InChIKey: JXQBCWZYYPNBGQ-XLFHBGCDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262877
• PubChem CID: 1777692

CALCULATED PROPERTIES

• Acid pKa: 3.4154727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.77177465
• LogD (pH = 7.4): -0.5544035
• Log P: 2.84455
• Molar Refractivity: 98.6161 cm^3
• Polarizability: 38.509678 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