2-amino-4-[(carboxymethyl)carbamoyl]butanoic acid

• ChemBase ID: 103856
• Molecular Formular: C7H12N2O5
• Molecular Mass: 204.18058
• Monoisotopic Mass: 204.07462149
• SMILES: NC(CCC(=O)NCC(=O)O)C(=O)O
• Canonical SMILES: O=C(CCC(C(=O)O)N)NCC(=O)O
• InChI: InChI=1S/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)
• InChIKey: ACIJGUBIMXQCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[(carboxymethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 2-amino-4-(carboxymethylcarbamoyl)butanoic acid
• Synonyms: γ-D-GLU-GLY

Database IDs

• CAS Number: 6729-55-1
• PubChem SID: 162103203
• PubChem CID: 100099

CALCULATED PROPERTIES

• Acid pKa: 1.8301383
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.023634
• LogD (pH = 7.4): -7.5770884
• Log P: -4.386051
• Molar Refractivity: 44.0912 cm^3
• Polarizability: 17.651577 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02153101

An excitatory amino acid antagonist.

REFERENCES

• Collingridge, D.L., et al., J. Physiol., 334: 19, (1983).