2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylpentanoic acid

• ChemBase ID: 203272
• Molecular Formular: C19H22ClNO6
• Molecular Mass: 395.83408
• Monoisotopic Mass: 395.11356511
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)NC(C(=O)O)C(CC)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)C
• InChI: InChI=1S/C19H22ClNO6/c1-4-9(2)17(18(24)25)21-16(23)6-5-11-10(3)12-7-13(20)14(22)8-15(12)27-19(11)26/h7-9,17,22H,4-6H2,1-3H3,(H,21,23)(H,24,25)
• InChIKey: ZJFMDPKSXRWPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylpentanoic acid
• IUPAC Traditional name: 2-[3-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164259182
• PubChem CID: 5915074

CALCULATED PROPERTIES

• Acid pKa: 3.600822
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1748066
• LogD (pH = 7.4): -1.3586464
• Log P: 3.1432245
• Molar Refractivity: 98.7348 cm^3
• Polarizability: 38.441143 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds