2-(2,6-diaminohexanamido)-3-methylbutanoic acid hydrochloride

• ChemBase ID: 134028
• Molecular Formular: C11H24ClN3O3
• Molecular Mass: 281.77956
• Monoisotopic Mass: 281.15061932
• SMILES: CC(C)C(C(=O)O)NC(=O)C(CCCCN)N.Cl
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)O)C(C)C)N.Cl
• InChI: InChI=1S/C11H23N3O3.ClH/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12;/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17);1H
• InChIKey: OKIYIEZRMCQJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-diaminohexanamido)-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-(2,6-diaminohexanamido)-3-methylbutanoic acid hydrochloride
• Synonyms: Lys-Val hydrochloride

Database IDs

• CAS Number: 92218-55-8
• MDL Number: MFCD00058274
• PubChem SID: 24896430; 162228305
• PubChem CID: 16219581

CALCULATED PROPERTIES

• Acid pKa: 3.8181722
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.3090687
• LogD (pH = 7.4): -3.6891549
• Log P: -2.7452168
• Molar Refractivity: 64.1025 cm^3
• Polarizability: 25.794771 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C