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

• ChemBase ID: 185756
• Molecular Formular: C20H31N5O5
• Molecular Mass: 421.49064
• Monoisotopic Mass: 421.23251912
• SMILES: C(=O)(N[C@H](C(=O)O)CCCNC(=N)N)C(NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H31N5O5/c1-20(2,3)30-19(29)25-15(12-13-8-5-4-6-9-13)16(26)24-14(17(27)28)10-7-11-23-18(21)22/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)(H4,21,22,23)/t14-,15?/m0/s1
• InChIKey: PTDDUPAYTUTXAX-MLCCFXAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241666
• PubChem CID: 16396381

CALCULATED PROPERTIES

• Acid pKa: 3.3409321
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -0.5244634
• LogD (pH = 7.4): -0.52201414
• Log P: -0.52201945
• Molar Refractivity: 120.7125 cm^3
• Polarizability: 42.812416 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