3-[(cyclohexylcarbamoyl)amino]propanoic acid

• ChemBase ID: 253379
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C(=O)(NC1CCCCC1)NCCC(=O)O
• Canonical SMILES: O=C(NC1CCCCC1)NCCC(=O)O
• InChI: InChI=1S/C10H18N2O3/c13-9(14)6-7-11-10(15)12-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,14)(H2,11,12,15)
• InChIKey: NSDHVSZEDZTXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclohexylcarbamoyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(cyclohexylcarbamoyl)amino]propanoic acid
• Synonyms: 3-{[(cyclohexylamino)carbonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD08442982
• PubChem SID: 164309289
• PubChem CID: 11020253

CALCULATED PROPERTIES

• Acid pKa: 4.458904
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.47971785
• LogD (pH = 7.4): -2.2441273
• Log P: 0.5977848
• Molar Refractivity: 54.7342 cm^3
• Polarizability: 21.348757 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.44

Product Information

• Purity: 95%