2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase ID: 199643
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C17H19NO6/c1-4-12(16(21)22)18-14(20)7-11-8(2)10-5-6-13(19)9(3)15(10)24-17(11)23/h5-6,12,19H,4,7H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: DGTCRFIPTQTOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
• IUPAC Traditional name: 2-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164255553
• PubChem CID: 5911605

CALCULATED PROPERTIES

• Acid pKa: 3.4025977
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2874301
• LogD (pH = 7.4): -1.6655372
• Log P: 1.7984911
• Molar Refractivity: 85.2976 cm^3
• Polarizability: 32.7694 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds