(2S)-2,5-diaminopentanoic acid; (2S)-2-aminobutanedioic acid

• ChemBase ID: 155467
• Molecular Formular: C9H19N3O6
• Molecular Mass: 265.26366
• Monoisotopic Mass: 265.12738534
• SMILES: C(C[C@@H](C(=O)O)N)CN.C([C@@H](C(=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)N.NCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H12N2O2.C4H7NO4/c6-3-1-2-4(7)5(8)9;5-2(4(8)9)1-3(6)7/h4H,1-3,6-7H2,(H,8,9);2H,1,5H2,(H,6,7)(H,8,9)/t4-;2-/m00/s1
• InChIKey: IXUZXIMQZIMPSQ-ZBRNBAAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,5-diaminopentanoic acid; (2S)-2-aminobutanedioic acid
• IUPAC Traditional name: L-aspartic acid; ornithine
• Synonyms: L-Ornithine-L-Aspartate; L-Ornithine L-aspartate salt; (S)-2,5-二氨基戊酸 L-天冬氨酸盐; L-鸟氨酸 L-天冬氨酸盐

Database IDs

• CAS Number: 3230-94-2
• EC Number: 221-772-7
• MDL Number: MFCD00058084
• PubChem SID: 162249605
• PubChem CID: 10220941

CALCULATED PROPERTIES

• Acid pKa: 2.6664226
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.399376
• LogD (pH = 7.4): -5.4160175
• Log P: -3.6582875
• Molar Refractivity: 33.2085 cm^3
• Polarizability: 13.533871 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white powder

Safety Information

• RTECS: CI9463000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C9H19N3O6

DETAILS

Sigma Aldrich - O7125

Other Notes
Product of arginine degradation by arginase
Biochem/physiol Actions
L-Ornithine L-aspartate is a metabolite of arginine degradation by arginase. It has been shown to reduce blood ammonia concentrations by increasing ammoniadetoxification in the muscle and reducing the severity of hepatic encephalopathy in cirrhosis.