(2S)-2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)-5-carbamimidamidopentanoic acid

• ChemBase ID: 185893
• Molecular Formular: C23H29N5O5
• Molecular Mass: 455.50686
• Monoisotopic Mass: 455.21686905
• SMILES: C(=O)(N[C@H](C(=O)O)CCCNC(=N)N)C(NC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H29N5O5/c24-22(25)26-13-7-12-18(21(30)31)27-20(29)19(14-16-8-3-1-4-9-16)28-23(32)33-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,27,29)(H,28,32)(H,30,31)(H4,24,25,26)/t18-,19?/m0/s1
• InChIKey: XHGIWCXAACQYGK-OYKVQYDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)-5-carbamimidamidopentanoic acid

Database IDs

• PubChem SID: 164241803
• PubChem CID: 16396403

CALCULATED PROPERTIES

• Acid pKa: 3.4933634
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 0.145009
• LogD (pH = 7.4): 0.14848597
• Log P: 0.1484903
• Molar Refractivity: 131.5195 cm^3
• Polarizability: 46.845203 Å^3
• Polar Surface Area: 166.63 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds