2-(2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido)-5-carbamimidamidopentanoic acid

• ChemBase ID: 181790
• Molecular Formular: C17H33N5O5
• Molecular Mass: 387.47442
• Monoisotopic Mass: 387.24816918
• SMILES: C(=O)(NC(C(=O)O)CCCNC(=N)N)C(NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C17H33N5O5/c1-10(2)9-12(22-16(26)27-17(3,4)5)13(23)21-11(14(24)25)7-6-8-20-15(18)19/h10-12H,6-9H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)(H4,18,19,20)
• InChIKey: MHYOQRMPMJSUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido)-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: 2-{2-[(tert-butoxycarbonyl)amino]-4-methylpentanamido}-5-carbamimidamidopentanoic acid

Database IDs

• PubChem SID: 164237700
• PubChem CID: 3833495

CALCULATED PROPERTIES

• Acid pKa: 3.4164376
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -0.9271502
• LogD (pH = 7.4): -0.9242363
• Log P: -0.9242369
• Molar Refractivity: 109.7671 cm^3
• Polarizability: 38.78773 Å^3
• Polar Surface Area: 166.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds