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

• ChemBase ID: 198971
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C18H21NO6/c1-4-14(17(21)22)19-16(20)8-7-13-10(2)12-6-5-11(24-3)9-15(12)25-18(13)23/h5-6,9,14H,4,7-8H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: JLUBPCLAVWLFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254881
• PubChem CID: 3719693

CALCULATED PROPERTIES

• Acid pKa: 3.5048728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.111493655
• LogD (pH = 7.4): -1.4984031
• Log P: 1.8755324
• Molar Refractivity: 89.3397 cm^3
• Polarizability: 34.73854 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds