2-amino-3-[(carboxymethyl)carbamoyl]propanoic acid

• ChemBase ID: 134007
• Molecular Formular: C6H10N2O5
• Molecular Mass: 190.154
• Monoisotopic Mass: 190.05897143
• SMILES: C(C(C(=O)O)N)C(=O)NCC(=O)O
• Canonical SMILES: O=C(CC(C(=O)O)N)NCC(=O)O
• InChI: InChI=1S/C6H10N2O5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: ZTEDWFWBGPKUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(carboxymethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-(carboxymethylcarbamoyl)propanoic acid
• Synonyms: β-Asp-Gly

Database IDs

• CAS Number: 3790-52-1
• MDL Number: MFCD00063185
• PubChem SID: 162228284; 24890554
• PubChem CID: 302430

CALCULATED PROPERTIES

• Acid pKa: 1.7049615
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.415872
• LogD (pH = 7.4): -7.9405737
• Log P: -4.6852927
• Molar Refractivity: 39.3362 cm^3
• Polarizability: 15.854732 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C