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

• ChemBase ID: 152774
• Molecular Formular: C26H45N5O6S
• Molecular Mass: 555.7304
• Monoisotopic Mass: 555.30905519
• SMILES: Cc1cc(c(c(c1)C)S(=O)(=O)NC(=N)NCCC[C@H](C(=O)O)NC(=O)OC(C)(C)C)C.C1CCC(CC1)N
• Canonical SMILES: N=C(NS(=O)(=O)c1c(C)cc(cc1C)C)NCCC[C@H](C(=O)O)NC(=O)OC(C)(C)C.NC1CCCCC1
• InChI: InChI=1S/C20H32N4O6S.C6H13N/c1-12-10-13(2)16(14(3)11-12)31(28,29)24-18(21)22-9-7-8-15(17(25)26)23-19(27)30-20(4,5)6;7-6-4-2-1-3-5-6/h10-11,15H,7-9H2,1-6H3,(H,23,27)(H,25,26)(H3,21,22,24);6H,1-5,7H2/t15-;/m1./s1
• InChIKey: YZLIRHMRDOFTHQ-XFULWGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-5-[3-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid; cyclohexanamine
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-5-[3-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid; cyclohexylamine
• Synonyms: Nα-Boc-Nω-(mesitylene-2-sulfonyl)-L-arginine cyclohexylammonium salt; Boc-Arg(Mts)-OH cyclohexylammonium salt; Nα-Boc-Nω-(均三甲苯-2-磺酰基)-L-精氨酸 环己铵盐; Boc-Arg(Mts)-OH 环己铵盐

Database IDs

• CAS Number: 68262-72-6
• MDL Number: MFCD00236820
• PubChem SID: 162246917; 24849534
• PubChem CID: 57383519

CALCULATED PROPERTIES

• Acid pKa: 3.418107
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.2976581
• LogD (pH = 7.4): -0.04894031
• Log P: 1.4622597
• Molar Refractivity: 127.1135 cm^3
• Polarizability: 45.549664 Å^3
• Polar Surface Area: 157.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~130 °C
• Optical Rotation: [α]20/D +11.5±1°, c = 0.5% in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C20H32N4O6S · C6H13N

DETAILS

Sigma Aldrich - 15545

Packaging
2.5 g in poly bottle