2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid

• ChemBase ID: 198726
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C20H25NO6/c1-5-6-15(19(23)24)21-17(22)10-8-14-11(2)13-7-9-16(26-4)12(3)18(13)27-20(14)25/h7,9,15H,5-6,8,10H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: PYYYPSSZELDUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid
• IUPAC Traditional name: 2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164254636
• PubChem CID: 4362079

CALCULATED PROPERTIES

• Acid pKa: 3.6092863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9470945
• LogD (pH = 7.4): -0.5062642
• Log P: 2.8335226
• Molar Refractivity: 98.9819 cm^3
• Polarizability: 38.329132 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds