4-(propylcarbamoyl)butanoic acid

• ChemBase ID: 270279
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(NCCC)CCCC(=O)O
• Canonical SMILES: CCCNC(=O)CCCC(=O)O
• InChI: InChI=1S/C8H15NO3/c1-2-6-9-7(10)4-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
• InChIKey: PPXIZOJZOSPHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propylcarbamoyl)butanoic acid
• IUPAC Traditional name: 4-(propylcarbamoyl)butanoic acid
• Synonyms: 4-(propylcarbamoyl)butanoic acid

Database IDs

• MDL Number: MFCD03380632
• PubChem SID: 164326189
• PubChem CID: 5135850

CALCULATED PROPERTIES

• Acid pKa: 4.6766825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5410933
• LogD (pH = 7.4): -2.3189359
• Log P: 0.3421495
• Molar Refractivity: 44.1295 cm^3
• Polarizability: 17.246698 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.377

Product Information

• Purity: 95%