3-aminopentanedioic acid

• ChemBase ID: 155418
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: C(C(CC(=O)O)N)C(=O)O
• Canonical SMILES: NC(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)
• InChIKey: BBJIPMIXTXKYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopentanedioic acid
• IUPAC Traditional name: isoglutamic acid
• Synonyms: 3-Aminopentanedioic acid; β-Glutamic acid; β-谷氨酸

Database IDs

• CAS Number: 1948-48-7
• MDL Number: MFCD00056698
• PubChem SID: 162249556; 24895076
• PubChem CID: 73064

CALCULATED PROPERTIES

• Acid pKa: 3.181284
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.946866
• LogD (pH = 7.4): -6.580614
• Log P: -3.7394333
• Molar Refractivity: 31.157 cm^3
• Polarizability: 12.69048 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• 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

Product Information

• Empirical Formula (Hill Notation): C5H9NO4

DETAILS

Sigma Aldrich - G1763

Biochem/physiol Actions
β-Glutamic acid (β-Glu) is used as an osmolyte in many archaea. β-Glutamic acid may be used as a substrate to study the specificity and kinetics of archaeal and bacterial glutamine synthetase (GS) enzymes. β-Glutamic acid is used to study primitive mechanisms of polypeptide formation.