(2S)-2,6-diaminohexanamide

• ChemBase ID: 3618
• Molecular Formular: C6H15N3O
• Molecular Mass: 145.2028
• Monoisotopic Mass: 145.12151212
• SMILES: N[C@@H](CCCCN)C(=O)N
• Canonical SMILES: NCCCC[C@@H](C(=O)N)N
• InChI: InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/t5-/m0/s1
• InChIKey: HKXLAGBDJVHRQG-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diaminohexanamide
• IUPAC Traditional name: L-lysinamide
• Synonyms: 2,6-Diamino-Hexanoic Acid Amide

Database IDs

• PubChem SID: 160967056; 46506171
• PubChem CID: 439605; 17754068

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.62664
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -7.2289443
• LogD (pH = 7.4): -5.201631
• Log P: -1.5175546
• Molar Refractivity: 39.6317 cm^3
• Polarizability: 16.04557 Å^3
• Polar Surface Area: 95.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.65
• LOG S: -1.24
• Solubility (Water): 1.04e+01 g/l

DETAILS

DrugBank - DB03988

Drug information: experimental