(2S)-2-aminooctanedioic acid

• ChemBase ID: 293608
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: O=C(O)[C@@H](N)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)/t6-/m0/s1
• InChIKey: YOFPFYYTUIARDI-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminooctanedioic acid
• IUPAC Traditional name: (2S)-2-aminooctanedioic acid
• Synonyms: (S)-2-Aminooctanedioic acid

Database IDs

• CAS Number: 4254-88-0
• PubChem SID: 180679139
• PubChem CID: 7009575

CALCULATED PROPERTIES

• Acid pKa: 2.2222135
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8082297
• LogD (pH = 7.4): -4.5873356
• Log P: -1.9244496
• Molar Refractivity: 45.0907 cm^3
• Polarizability: 18.122393 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%