(2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-5-carbamimidamidopentanoic acid

• ChemBase ID: 181984
• Molecular Formular: C16H23N5O5
• Molecular Mass: 365.38432
• Monoisotopic Mass: 365.16991886
• SMILES: C(=O)(NCC(=O)N[C@@H](C(=O)O)CCCNC(=N)N)OCc1ccccc1
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C16H23N5O5/c17-15(18)19-8-4-7-12(14(23)24)21-13(22)9-20-16(25)26-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,20,25)(H,21,22)(H,23,24)(H4,17,18,19)/t12-/m1/s1
• InChIKey: JXESLWKSHRHJFF-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: (2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)-5-carbamimidamidopentanoic acid

Database IDs

• PubChem SID: 164237894
• PubChem CID: 7075272

CALCULATED PROPERTIES

• Acid pKa: -0.76898354
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -2.079198
• LogD (pH = 7.4): -2.076592
• Log P: -2.0765915
• Molar Refractivity: 102.4066 cm^3
• Polarizability: 35.49707 Å^3
• Polar Surface Area: 166.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds