2-(2-aminoacetamido)butanedioic acid

• ChemBase ID: 131067
• Molecular Formular: C6H10N2O5
• Molecular Mass: 190.154
• Monoisotopic Mass: 190.05897143
• SMILES: C(C(C(=O)O)NC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: SCCPDJAQCXWPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)butanedioic acid
• IUPAC Traditional name: 2-(2-aminoacetamido)butanedioic acid
• Synonyms: Gly-D-Asp; Gly-DL-Asp

Database IDs

• CAS Number: 79731-35-4; 17343-03-2
• MDL Number: MFCD00066049
• PubChem SID: 24895102; 162225345
• PubChem CID: 273261

CALCULATED PROPERTIES

• Acid pKa: 3.1682134
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.1491876
• LogD (pH = 7.4): -6.953223
• Log P: -4.6670218
• 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

Pharmacology Properties

• Gene Information: human ... SLC15A1(6564)