(2S)-2,8-diaminooctanoic acid

• ChemBase ID: 4061
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: NCCCCCC[C@H](N)C(=O)O
• Canonical SMILES: NCCCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m0/s1
• InChIKey: KMPBBRFCAYFTMR-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,8-diaminooctanoic acid
• IUPAC Traditional name: @(2s)-2,8-diaminooctanoic acid
• Synonyms: (2s)-2,8-Diaminooctanoic Acid

Database IDs

• PubChem SID: 46507117; 160967495
• PubChem CID: 46936985

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8421125
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.0663443
• LogD (pH = 7.4): -4.0891566
• Log P: -2.325358
• Molar Refractivity: 47.0115 cm^3
• Polarizability: 19.035328 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.34
• LOG S: -1.2
• Solubility (Water): 1.10e+01 g/l

DETAILS

DrugBank - DB04486

Drug information: experimental