3-(propylcarbamoyl)propanoic acid

• ChemBase ID: 270064
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(NCCC)CCC(=O)O
• Canonical SMILES: CCCNC(=O)CCC(=O)O
• InChI: InChI=1S/C7H13NO3/c1-2-5-8-6(9)3-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)
• InChIKey: NYGTWXWGPWMMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propylcarbamoyl)propanoic acid
• IUPAC Traditional name: 3-(propylcarbamoyl)propanoic acid
• Synonyms: 3-(propylcarbamoyl)propanoic acid

Database IDs

• MDL Number: MFCD01098172
• PubChem SID: 164325974
• PubChem CID: 4034758

CALCULATED PROPERTIES

• Acid pKa: 4.58493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0662737
• LogD (pH = 7.4): -2.8415065
• Log P: -0.10241917
• Molar Refractivity: 39.5285 cm^3
• Polarizability: 15.423447 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.075

Product Information

• Purity: 95%