(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[1-(2,4,6-trimethylbenzenesulfonyl)-1H-imidazol-4-yl]propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 156301
• Molecular Formular: C32H50N4O6S
• Molecular Mass: 618.8276
• Monoisotopic Mass: 618.34510634
• SMILES: Cc1cc(c(c(c1)C)S(=O)(=O)n1cc(nc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ncn(c1)S(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C20H27N3O6S.C12H23N/c1-12-7-13(2)17(14(3)8-12)30(27,28)23-10-15(21-11-23)9-16(18(24)25)22-19(26)29-20(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-8,10-11,16H,9H2,1-6H3,(H,22,26)(H,24,25);11-13H,1-10H2/t16-;/m0./s1
• InChIKey: NAJUUIIJQTXJAD-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[1-(2,4,6-trimethylbenzenesulfonyl)-1H-imidazol-4-yl]propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[1-(2,4,6-trimethylbenzenesulfonyl)imidazol-4-yl]propanoic acid; dicha
• Synonyms: Nα-Boc-N(im)-(mesitylene-2-sulfonyl)-L-histidine (dicyclohexylammonium) salt; Boc-His(Mts)-OH (dicyclohexylammonium) salt; Nα-Boc-N(im)-(均三甲苯-2-磺酰基)-L-组氨酸 二环己基铵盐; Boc-His(Mts)-OH 二环己基铵盐

Database IDs

• CAS Number: 105931-56-4
• MDL Number: MFCD00058563
• PubChem SID: 24849535; 162250439
• PubChem CID: 16211326

CALCULATED PROPERTIES

• Acid pKa: 2.8853457
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.55949694
• LogD (pH = 7.4): -0.51304084
• Log P: 2.0909991
• Molar Refractivity: 110.5102 cm^3
• Polarizability: 43.409138 Å^3
• Polar Surface Area: 127.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C20H27N3O6S · C12H23N