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

• ChemBase ID: 155501
• Molecular Formular: C15H24BrN3O3
• Molecular Mass: 374.27336
• Monoisotopic Mass: 373.10010364
• SMILES: c1ccc(cc1)CC(C(=O)O)NC(=O)C(CCCCN)N.Br
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)O)Cc1ccccc1)N.Br
• InChI: InChI=1S/C15H23N3O3.BrH/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: AUAAFILEYKCLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-diaminohexanamido)-3-phenylpropanoic acid hydrobromide
• IUPAC Traditional name: 2-(2,6-diaminohexanamido)-3-phenylpropanoic acid hydrobromide
• Synonyms: Lys-Phe dihydrobromide

Database IDs

• CAS Number: 28234-31-3
• MDL Number: MFCD00058269
• PubChem SID: 162249639; 24896507
• PubChem CID: 16219596

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C15H23N3O3 · 2HBr

DETAILS

Sigma Aldrich - L8885

Quality
Contains one mole of methanol as solvent of crystallization.