3-carbamoyl-2-acetamidopropanoic acid

• ChemBase ID: 248519
• Molecular Formular: C6H10N2O4
• Molecular Mass: 174.1546
• Monoisotopic Mass: 174.06405681
• SMILES: C(C(C(=O)O)NC(=O)C)C(=O)N
• Canonical SMILES: NC(=O)CC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)
• InChIKey: HXFOXFJUNFFYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-2-acetamidopropanoic acid
• IUPAC Traditional name: 3-carbamoyl-2-acetamidopropanoic acid
• Synonyms: 3-carbamoyl-2-acetamidopropanoic acid

Database IDs

• MDL Number: MFCD00066022
• PubChem SID: 164304429
• PubChem CID: 78333

CALCULATED PROPERTIES

• Acid pKa: 3.635162
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.0700493
• LogD (pH = 7.4): -5.539064
• Log P: -2.208619
• Molar Refractivity: 37.7987 cm^3
• Polarizability: 14.951302 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -1.707

Product Information

• Purity: 95%