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

• ChemBase ID: 287311
• Molecular Formular: C10H18N2O7
• Molecular Mass: 278.25912
• Monoisotopic Mass: 278.11140093
• SMILES: O=C(O)[C@@H](N)CCCN.O=C(O)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)C(=O)O.NCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H12N2O2.C5H6O5/c6-3-1-2-4(7)5(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,6-7H2,(H,8,9);1-2H2,(H,7,8)(H,9,10)/t4-;/m0./s1
• InChIKey: SLPUVFBNQHVEEU-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,5-diaminopentanoic acid; 2-oxopentanedioic acid
• IUPAC Traditional name: ornithine oxoglutarate
• Synonyms: (S)-2,5-Diaminopentanoic acid compound with 2-oxopentanedioic acid (1:1)

Database IDs

• CAS Number: 5191-97-9
• MDL Number: MFCD00216457
• PubChem SID: 180672842
• PubChem CID: 78866

CALCULATED PROPERTIES

• Acid pKa: 2.6639607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5082493
• LogD (pH = 7.4): -6.8562856
• Log P: -0.1092633
• Molar Refractivity: 28.883 cm^3
• Polarizability: 11.379348 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%