2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase ID: 201770
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C17H19NO6/c1-3-4-13(16(21)22)18-15(20)8-12-9(2)11-6-5-10(19)7-14(11)24-17(12)23/h5-7,13,19H,3-4,8H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: BURPPJJGQCWDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257680
• PubChem CID: 5934504

CALCULATED PROPERTIES

• Acid pKa: 3.45006
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.31230313
• LogD (pH = 7.4): -1.8141394
• Log P: 1.7296383
• Molar Refractivity: 84.8574 cm^3
• Polarizability: 32.84076 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