2-(2-amino-3-carboxypropanamido)pentanedioic acid

• ChemBase ID: 133261
• Molecular Formular: C9H14N2O7
• Molecular Mass: 262.21666
• Monoisotopic Mass: 262.0801008
• SMILES: C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)N
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)C(CC(=O)O)N
• InChI: InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)
• InChIKey: CKAJHWFHHFSCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-carboxypropanamido)pentanedioic acid
• IUPAC Traditional name: 2-(2-amino-3-carboxypropanamido)pentanedioic acid
• Synonyms: Asp-Glu

Database IDs

• CAS Number: 6157-06-8
• MDL Number: MFCD00057829
• PubChem SID: 162227538; 24890601
• PubChem CID: 4130574

CALCULATED PROPERTIES

• Acid pKa: 2.7885754
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -7.928052
• LogD (pH = 7.4): -10.982393
• Log P: -4.6417723
• Molar Refractivity: 54.6205 cm^3
• Polarizability: 21.995281 Å^3
• Polar Surface Area: 167.02 Å^2
• Rotatable Bonds: 8
• 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

Product Information

• Purity: ≥95% (TLC)