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25461-00-1 molecular structure
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(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 and InChIs

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

Cite this record

CBID:155239 http://www.chembase.cn/molecule-155239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
25461-00-1
MDL Number
MFCD00076920
PubChem SID
162249377
PubChem CID
71312107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B9266 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8903658  H Acceptors
H Donor LogD (pH = 5.5) 0.19678415 
LogD (pH = 7.4) -1.4067752  Log P 1.8117669 
Molar Refractivity 70.6033 cm3 Polarizability 27.811197 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C10H19NO4S2 · C12H23N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B9266 external link
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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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