(2S)-2-aminooctanoic acid

• ChemBase ID: 796185
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)([C@H](CCCCCC)N)O
• Canonical SMILES: CCCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1
• InChIKey: AKVBCGQVQXPRLD-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminooctanoic acid
• IUPAC Traditional name: (2S)-2-aminooctanoic acid
• Synonyms: (S)-2-AMinooctanoic acid

Database IDs

• CAS Number: 116783-26-7

CALCULATED PROPERTIES

• Acid pKa: 2.892612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5397087
• LogD (pH = 7.4): -0.54184943
• Log P: -0.5391839
• Molar Refractivity: 43.4253 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%