(2R)-3-carbamoyl-2-acetamidopropanoic acid

• ChemBase ID: 132002
• Molecular Formular: C6H10N2O4
• Molecular Mass: 174.1546
• Monoisotopic Mass: 174.06405681
• SMILES: CC(=O)N[C@H](CC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)C[C@H](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)/t4-/m1/s1
• InChIKey: HXFOXFJUNFFYMO-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-carbamoyl-2-acetamidopropanoic acid
• IUPAC Traditional name: (2R)-3-carbamoyl-2-acetamidopropanoic acid
• Synonyms: Nα-Acetyl-D-asparagine

Database IDs

• CAS Number: 26117-27-1
• EC Number: 247-468-4
• MDL Number: MFCD00038154
• PubChem SID: 162226279; 24890958
• PubChem CID: 117735

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

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ~99%