4-[(cyclohexylcarbamoyl)amino]butanoic acid

• ChemBase ID: 5881
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: C1(NC(=O)NCCCC(=O)O)CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)NCCCC(=O)O
• InChI: InChI=1S/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)
• InChIKey: WSVFRGGLURJIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclohexylcarbamoyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(cyclohexylcarbamoyl)amino]butanoic acid
• Synonyms: 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID

Database IDs

• MDL Number: MFCD08442345
• PubChem SID: 99444728; 160969308
• PubChem CID: 6420119

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.318814
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.32051286
• LogD (pH = 7.4): -2.062773
• Log P: 0.88644606
• Molar Refractivity: 59.4892 cm^3
• Polarizability: 23.17595 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.18
• LOG S: -2.45
• Solubility (Water): 8.09e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%

DETAILS

DrugBank - DB08257

Drug information: experimental