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

• ChemBase ID: 200077
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C19H23NO6/c1-4-5-15(18(22)23)20-17(21)9-8-14-11(2)13-7-6-12(25-3)10-16(13)26-19(14)24/h6-7,10,15H,4-5,8-9H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: QLIDVPQYNLUXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255987
• PubChem CID: 3276800

CALCULATED PROPERTIES

• Acid pKa: 3.580584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4059875
• LogD (pH = 7.4): -1.0296263
• Log P: 2.320101
• Molar Refractivity: 93.9407 cm^3
• Polarizability: 36.569366 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