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

• ChemBase ID: 39508
• Molecular Formular: C22H36N4O7S
• Molecular Mass: 500.60884
• Monoisotopic Mass: 500.23047051
• SMILES: c1(c(c(cc(c1C)OC)C)S(=O)(=O)NC(=N)NCCC[C@H](N(C)C(=O)OC(C)(C)C)C(=O)O)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)NC(=N)NCCC[C@H](N(C(=O)OC(C)(C)C)C)C(=O)O
• InChI: InChI=1S/C22H36N4O7S/c1-13-12-17(32-8)14(2)15(3)18(13)34(30,31)25-20(23)24-11-9-10-16(19(27)28)26(7)21(29)33-22(4,5)6/h12,16H,9-11H2,1-8H3,(H,27,28)(H3,23,24,25)/t16-/m0/s1
• InChIKey: CCQFOFXVPZPGDN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• Synonyms: Boc-Nalpha-Me-Arg(Mtr)-OH

Database IDs

• MDL Number: MFCD00236863
• PubChem SID: 161002815
• PubChem CID: 45934227

CALCULATED PROPERTIES

• Acid pKa: 3.483141
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.3455259
• LogD (pH = 7.4): -0.0438345
• Log P: 1.5832328
• Molar Refractivity: 138.4734 cm^3
• Polarizability: 49.927116 Å^3
• Polar Surface Area: 158.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false