2-(2-amino-4-carboxybutanamido)pentanedioic acid

• ChemBase ID: 104783
• Molecular Formular: C10H16N2O7
• Molecular Mass: 276.24324
• Monoisotopic Mass: 276.09575086
• SMILES: NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)NC(C(=O)O)CCC(=O)O)N
• InChI: InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)
• InChIKey: KOSRFJWDECSPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-carboxybutanamido)pentanedioic acid
• IUPAC Traditional name: 2-(2-amino-4-carboxybutanamido)pentanedioic acid
• Synonyms: GLU-GLU; Glu-Glu

Database IDs

• CAS Number: 3929-61-1
• MDL Number: MFCD00037309
• PubChem SID: 24895134; 162091703
• PubChem CID: 100130

CALCULATED PROPERTIES

• Acid pKa: 3.060765
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -7.0072336
• LogD (pH = 7.4): -10.389999
• Log P: -4.3732924
• Molar Refractivity: 59.3755 cm^3
• Polarizability: 23.792383 Å^3
• Polar Surface Area: 167.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C