4-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}butanoic acid

• ChemBase ID: 12599
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: c1c(c(cc(c1)CCNC(=O)CCCC(=O)O)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCCC(=O)O)ccc1OC
• InChI: InChI=1S/C15H21NO5/c1-20-12-7-6-11(10-13(12)21-2)8-9-16-14(17)4-3-5-15(18)19/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: IJVGZJBNIWUEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}butanoic acid
• Synonyms: 4-[2-(3,4-Dimethoxy-phenyl)-ethylcarbamoyl]-butyric acid

Database IDs

• MDL Number: MFCD01175784
• PubChem SID: 160975906
• PubChem CID: 3119465

CALCULATED PROPERTIES

• Acid pKa: 4.2861795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07688388
• LogD (pH = 7.4): -1.8124048
• Log P: 1.1606109
• Molar Refractivity: 77.1509 cm^3
• Polarizability: 30.02597 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false