2-[(cyclopropylcarbamoyl)amino]acetic acid

• ChemBase ID: 259034
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: C(=O)(NC1CC1)NCC(=O)O
• Canonical SMILES: O=C(NC1CC1)NCC(=O)O
• InChI: InChI=1S/C6H10N2O3/c9-5(10)3-7-6(11)8-4-1-2-4/h4H,1-3H2,(H,9,10)(H2,7,8,11)
• InChIKey: VPPKPBFUBVOFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyclopropylcarbamoyl)amino]acetic acid
• IUPAC Traditional name: [(cyclopropylcarbamoyl)amino]acetic acid
• Synonyms: 2-[(cyclopropylcarbamoyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09733352
• PubChem SID: 164314944
• PubChem CID: 16786594

CALCULATED PROPERTIES

• Acid pKa: 3.8535755
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.6234045
• LogD (pH = 7.4): -4.209891
• Log P: -0.9729339
• Molar Refractivity: 36.2318 cm^3
• Polarizability: 14.077792 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.246

Product Information

• Purity: 95%