3-(cyclopentylcarbamoyl)propanoic acid

• ChemBase ID: 57348
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(=O)(CCC(=O)O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)O
• InChI: InChI=1S/C9H15NO3/c11-8(5-6-9(12)13)10-7-3-1-2-4-7/h7H,1-6H2,(H,10,11)(H,12,13)
• InChIKey: NUNSFUWCFOMRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentylcarbamoyl)propanoic acid
• IUPAC Traditional name: 3-(cyclopentylcarbamoyl)propanoic acid
• Synonyms: 4-(Cyclopentylamino)-4-oxobutanoic acid; 3-(cyclopentylcarbamoyl)propanoic acid

Database IDs

• CAS Number: 541537-57-9
• MDL Number: MFCD03366728
• PubChem SID: 162062111
• PubChem CID: 1530103

CALCULATED PROPERTIES

• Acid pKa: 4.557149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6156883
• LogD (pH = 7.4): -2.38926
• Log P: 0.37295234
• Molar Refractivity: 46.6691 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.489

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%