2-[(ethylcarbamoyl)amino]hexanoic acid

• ChemBase ID: 240776
• Molecular Formular: C9H18N2O3
• Molecular Mass: 202.25082
• Monoisotopic Mass: 202.13174245
• SMILES: C(=O)(NC(C(=O)O)CCCC)NCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)NCC
• InChI: InChI=1S/C9H18N2O3/c1-3-5-6-7(8(12)13)11-9(14)10-4-2/h7H,3-6H2,1-2H3,(H,12,13)(H2,10,11,14)
• InChIKey: PJDLOOARUCHARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(ethylcarbamoyl)amino]hexanoic acid
• IUPAC Traditional name: 2-[(ethylcarbamoyl)amino]hexanoic acid
• Synonyms: 2-[(ethylcarbamoyl)amino]hexanoic acid

Database IDs

• MDL Number: MFCD12176897
• PubChem SID: 164296686
• PubChem CID: 43469990

CALCULATED PROPERTIES

• Acid pKa: 4.2602
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.36315262
• LogD (pH = 7.4): -2.0928736
• Log P: 0.8987335
• Molar Refractivity: 51.9891 cm^3
• Polarizability: 20.2325 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.825

Product Information

• Purity: 95%