(2S)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanamido]-3-phenylpropanoic acid

• ChemBase ID: 187278
• Molecular Formular: C23H29N5O5
• Molecular Mass: 455.50686
• Monoisotopic Mass: 455.21686905
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)[C@H](NC(=O)OCc1ccccc1)CCCNC(=N)N
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H29N5O5/c24-22(25)26-13-7-12-18(28-23(32)33-15-17-10-5-2-6-11-17)20(29)27-19(21(30)31)14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,27,29)(H,28,32)(H,30,31)(H4,24,25,26)/t18-,19+/m1/s1
• InChIKey: BSNGWBZBAHGPCR-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243188
• PubChem CID: 16396781

CALCULATED PROPERTIES

• Acid pKa: 3.516374
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 0.14481801
• LogD (pH = 7.4): 0.14848012
• Log P: 0.14847594
• Molar Refractivity: 131.5195 cm^3
• Polarizability: 46.845196 Å^3
• Polar Surface Area: 166.63 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds