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

• ChemBase ID: 104269
• Molecular Formular: C15H24ClN3O3
• Molecular Mass: 329.82236
• Monoisotopic Mass: 329.15061932
• SMILES: Cl.NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)O)Cc1ccccc1)N.Cl
• InChI: InChI=1S/C15H23N3O3.ClH/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11;/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21);1H
• InChIKey: BETNMOMENGHZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-diaminohexanamido)-3-phenylpropanoic acid hydrochloride
• IUPAC Traditional name: 2-(2,6-diaminohexanamido)-3-phenylpropanoic acid hydrochloride
• Synonyms: Lys-Phe hydrochloride; LYS-PHE

Database IDs

• CAS Number: 4078-58-4
• PubChem SID: 162091513
• PubChem CID: 44134807

CALCULATED PROPERTIES

• Acid pKa: 3.73762
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.538998
• LogD (pH = 7.4): -2.920313
• Log P: -1.9763945
• Molar Refractivity: 79.7259 cm^3
• Polarizability: 31.679567 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3

DETAILS

MP Biomedicals - 02155298

Hydrochloride Crystalline