3-[(methylcarbamoyl)amino]propanoic acid

• ChemBase ID: 269077
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: C(=O)(NCCC(=O)O)NC
• Canonical SMILES: CNC(=O)NCCC(=O)O
• InChI: InChI=1S/C5H10N2O3/c1-6-5(10)7-3-2-4(8)9/h2-3H2,1H3,(H,8,9)(H2,6,7,10)
• InChIKey: OVCTUNWIRUAKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylcarbamoyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(methylcarbamoyl)amino]propanoic acid
• Synonyms: 3-[(methylcarbamoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09730040
• PubChem SID: 164324987
• PubChem CID: 16783331

CALCULATED PROPERTIES

• Acid pKa: 4.3677387
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.362912
• LogD (pH = 7.4): -4.114146
• Log P: -1.2014856
• Molar Refractivity: 33.72 cm^3
• Polarizability: 12.964616 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.591

Product Information

• Purity: 95%