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

• ChemBase ID: 132220
• Molecular Formular: C6H10N2O5
• Molecular Mass: 190.154
• Monoisotopic Mass: 190.05897143
• SMILES: C(C(C(=O)NCC(=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)CNC(=O)C(CC(=O)O)N
• InChI: InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)
• InChIKey: JHFNSBBHKSZXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3790-51-0
• MDL Number: MFCD00037287
• PubChem SID: 162226497
• PubChem CID: 302429

CALCULATED PROPERTIES

• Acid pKa: 2.9720778
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.380019
• LogD (pH = 7.4): -7.9199004
• Log P: -4.853068
• 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