2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase ID: 204314
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(C(=O)O)CCC)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C18H21NO6/c1-4-5-12(17(22)23)19-15(21)8-11-10(3)16-13(20)6-9(2)7-14(16)25-18(11)24/h6-7,12,20H,4-5,8H2,1-3H3,(H,19,21)(H,22,23)
• InChIKey: ZZTCLUFDEMYIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC Traditional name: 2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164260224
• PubChem CID: 6279211

CALCULATED PROPERTIES

• Acid pKa: 3.3100665
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.06681139
• LogD (pH = 7.4): -1.3690984
• Log P: 2.2430596
• Molar Refractivity: 89.8986 cm^3
• Polarizability: 34.59814 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