2-[(cyclohexylcarbamoyl)amino]acetic acid

• ChemBase ID: 5880
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C1(NC(=O)NCC(=O)O)CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)NCC(=O)O
• InChI: InChI=1S/C9H16N2O3/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
• InChIKey: NVORCMBCUHQRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclohexylcarbamoyl)amino]acetic acid
• IUPAC Traditional name: [(cyclohexylcarbamoyl)amino]acetic acid
• Synonyms: 2-[(cyclohexylcarbamoyl)amino]acetic acid; N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE

Database IDs

• MDL Number: MFCD01100861
• PubChem SID: 160969307; 99444727
• PubChem CID: 4149241

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1397405
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0151014
• LogD (pH = 7.4): -2.712767
• Log P: 0.3607721
• Molar Refractivity: 50.0348 cm^3
• Polarizability: 19.524504 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.79
• LOG S: -2.03
• Solubility (Water): 1.86e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.431

Product Information

• Purity: 95%

DETAILS

DrugBank - DB08256

Drug information: experimental