3-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid

• ChemBase ID: 131017
• Molecular Formular: C7H12N2O5
• Molecular Mass: 204.18058
• Monoisotopic Mass: 204.07462149
• SMILES: CC(C(=O)O)NC(=O)C(CC(=O)O)N
• Canonical SMILES: OC(=O)CC(C(=O)NC(C(=O)O)C)N
• InChI: InChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)
• InChIKey: DVUFTQLHHHJEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid
• Synonyms: Asp-Ala

Database IDs

• CAS Number: 13433-02-8
• MDL Number: MFCD00037231
• PubChem SID: 24890522; 162225295
• PubChem CID: 4677380

CALCULATED PROPERTIES

• Acid pKa: 3.0622766
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.7263203
• LogD (pH = 7.4): -7.3131485
• Log P: -4.3059607
• Molar Refractivity: 43.8301 cm^3
• Polarizability: 17.651577 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C