(2S)-2-amino-6-[(1-aminoethyl)amino]-N-(1H-1,2,3,4-tetrazol-5-yl)hexanamide

• ChemBase ID: 171564
• Molecular Formular: C9H20N8O
• Molecular Mass: 256.3081
• Monoisotopic Mass: 256.1760073
• SMILES: CC(NCCCC[C@@H](C(=O)Nc1nnn[nH]1)N)N
• Canonical SMILES: CC(NCCCC[C@@H](C(=O)Nc1nnn[nH]1)N)N
• InChI: InChI=1S/C9H20N8O/c1-6(10)12-5-3-2-4-7(11)8(18)13-9-14-16-17-15-9/h6-7,12H,2-5,10-11H2,1H3,(H2,13,14,15,16,17,18)/t6?,7-/m0/s1
• InChIKey: AGEDBFMDKGPUEN-MLWJPKLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-[(1-aminoethyl)amino]-N-(1H-1,2,3,4-tetrazol-5-yl)hexanamide
• IUPAC Traditional name: (2S)-2-amino-6-[(1-aminoethyl)amino]-N-(1H-1,2,3,4-tetrazol-5-yl)hexanamide
• Synonyms: (2S)-2-Amino-6-[(1-iminoethyl)amino]-N-(1H-tetrazol-5-yl) Hexanamide, Hydrate Dihydrochloride; L-N6-(1-Iminoethyl) Lysine 5-Tetrazole Amide, Dihydrochloride

Database IDs

• CAS Number: 1322625-19-3
• PubChem SID: 164227474
• PubChem CID: 46781946

CALCULATED PROPERTIES

• Acid pKa: 2.8983188
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -6.3794713
• LogD (pH = 7.4): -3.7827003
• Log P: -3.30238
• Molar Refractivity: 70.1969 cm^3
• Polarizability: 25.966543 Å^3
• Polar Surface Area: 147.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Tan Powder

REFERENCES

• Hallinan, E.A., et al.: J. Med. Chem., 45, 1686 (2002)