4-[(propan-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 270239
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(NC(C)C)CCCC(=O)O
• Canonical SMILES: CC(NC(=O)CCCC(=O)O)C
• InChI: InChI=1S/C8H15NO3/c1-6(2)9-7(10)4-3-5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: CLFRIXJGHWEGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(propan-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-(isopropylcarbamoyl)butanoic acid
• Synonyms: 4-[(propan-2-yl)carbamoyl]butanoic acid

Database IDs

• MDL Number: MFCD03367185
• PubChem SID: 164326149
• PubChem CID: 3459394

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.4248831
• Log P: 0.23620214
• Molar Refractivity: 44.0243 cm^3
• Polarizability: 17.246698 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.6766815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.64704055

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.157

Product Information

• Purity: 95%