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

• ChemBase ID: 200326
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C17H19NO6/c1-3-13(16(21)22)18-15(20)7-6-12-9(2)11-5-4-10(19)8-14(11)24-17(12)23/h4-5,8,13,19H,3,6-7H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: RFRWZPDOUDFVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256236
• PubChem CID: 5909404

CALCULATED PROPERTIES

• Acid pKa: 3.5068903
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.25770482
• LogD (pH = 7.4): -1.7950501
• Log P: 1.7296383
• Molar Refractivity: 84.8574 cm^3
• Polarizability: 32.84085 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