2-(2-aminoacetamido)pentanedioic acid

• ChemBase ID: 102481
• Molecular Formular: C7H12N2O5
• Molecular Mass: 204.18058
• Monoisotopic Mass: 204.07462149
• SMILES: NCC(=O)NC(CCC(=O)O)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)O)CCC(=O)O
• InChI: InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)
• InChIKey: IEFJWDNGDZAYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)pentanedioic acid
• IUPAC Traditional name: 2-(2-aminoacetamido)pentanedioic acid
• Synonyms: Glycyl-L-glutamic acid; GLY-GLU

Database IDs

• CAS Number: 7412-78-4
• EC Number: 231-019-4
• PubChem SID: 162088443
• PubChem CID: 306108

CALCULATED PROPERTIES

• Acid pKa: 3.1735241
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.7890344
• LogD (pH = 7.4): -7.5146475
• Log P: -4.610646
• 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

Physical Property

• Melting Point: 155-158°C

Safety Information

• Storage Condition: 0°C