(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(ethyldisulfanyl)propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 155239
• Molecular Formular: C22H42N2O4S2
• Molecular Mass: 462.70988
• Monoisotopic Mass: 462.25859983
• SMILES: CCSSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.CCSSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N.C10H19NO4S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-16-17-6-7(8(12)13)11-9(14)15-10(2,3)4/h11-13H,1-10H2;7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t;7-/m.0/s1
• InChIKey: CWYYDDPYANGOGA-ZLTKDMPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(ethyldisulfanyl)propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(ethyldisulfanyl)propanoic acid; dicha
• Synonyms: Boc-Ethylmercapto-L-cysteine (dicyclohexylammonium) salt

Database IDs

• CAS Number: 25461-00-1
• MDL Number: MFCD00076920
• PubChem SID: 162249377
• PubChem CID: 71312107

CALCULATED PROPERTIES

• Acid pKa: 3.8903658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19678415
• LogD (pH = 7.4): -1.4067752
• Log P: 1.8117669
• Molar Refractivity: 70.6033 cm^3
• Polarizability: 27.811197 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C10H19NO4S2 · C12H23N

DETAILS

Sigma Aldrich - B9266

Biochem/physiol Actions
Boc-Ethylmercapto-L-Cysteine is an N-terminal protected amino acid used in solid-phase peptide synthesis (SPPS) to make unusual peptides containing an ethylmercapto side-chain.