(2R)-2-{[(tert-butoxy)carbonyl]amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

• ChemBase ID: 293568
• Molecular Formular: C21H34N4O7S
• Molecular Mass: 486.58226
• Monoisotopic Mass: 486.21482045
• SMILES: O=C(O)[C@H](NC(=O)OC(C)(C)C)CCCNC(=N)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)NC(=N)NCCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H34N4O7S/c1-12-11-16(31-7)13(2)14(3)17(12)33(29,30)25-19(22)23-10-8-9-15(18(26)27)24-20(28)32-21(4,5)6/h11,15H,8-10H2,1-7H3,(H,24,28)(H,26,27)(H3,22,23,25)/t15-/m1/s1
• InChIKey: CXZHJRGYWGPJSD-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• Synonyms: (R)-2-((tert-Butoxycarbonyl)amino)-5-(3-((4-methoxy-2,3,6-trimethylphenyl)sulfonyl)guanidino)pentanoic acid

Database IDs

• CAS Number: 200122-49-2
• MDL Number: MFCD00151863
• PubChem SID: 180679099
• PubChem CID: 28230140

CALCULATED PROPERTIES

• Acid pKa: 3.4213212
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.1007199
• LogD (pH = 7.4): -0.27946356
• Log P: 1.3508508
• Molar Refractivity: 133.5767 cm^3
• Polarizability: 48.099777 Å^3
• Polar Surface Area: 166.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%