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

• ChemBase ID: 204046
• Molecular Formular: C18H20ClNO6
• Molecular Mass: 381.8075
• Monoisotopic Mass: 381.09791505
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)C
• InChI: InChI=1S/C18H20ClNO6/c1-8(2)4-13(17(23)24)20-16(22)6-11-9(3)10-5-12(19)14(21)7-15(10)26-18(11)25/h5,7-8,13,21H,4,6H2,1-3H3,(H,20,22)(H,23,24)/t13-/m0/s1
• InChIKey: IGAYVHQLLWGOTO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259956
• PubChem CID: 6851242

CALCULATED PROPERTIES

• Acid pKa: 3.4232771
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4798477
• LogD (pH = 7.4): -1.9429336
• Log P: 2.620702
• Molar Refractivity: 94.2108 cm^3
• Polarizability: 36.615314 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds