2-(2-amino-4-methylpentanamido)-5-carbamimidamidopentanoic acid

• ChemBase ID: 104230
• Molecular Formular: C12H25N5O3
• Molecular Mass: 287.3586
• Monoisotopic Mass: 287.19573969
• SMILES: CC(C)CC(N)C(=O)NC(CCCNC(=N)N)C(=O)O
• Canonical SMILES: NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CC(C)C
• InChI: InChI=1S/C12H25N5O3/c1-7(2)6-8(13)10(18)17-9(11(19)20)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)
• InChIKey: SENJXOPIZNYLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methylpentanamido)-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: 2-(2-amino-4-methylpentanamido)-5-carbamimidamidopentanoic acid
• Synonyms: LEU-ARG

Database IDs

• CAS Number: 26607-15-8
• PubChem SID: 162091430
• PubChem CID: 3800205

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.4512868
• Log P: -2.4304366
• Molar Refractivity: 84.8941 cm^3
• Polarizability: 29.153101 Å^3
• Polar Surface Area: 154.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 3.8219776
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -5.0831647

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155186

Acetate Salt