CAS 55757-46-5 N-(tert-Butoxycarbonyl)-L-cysteine methyl ester (HCID 10977409)

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Basic information

CAS: 55757-46-5
Standard SMILES: COC(=O)[C@H](CS)NC(=O)OC(C)(C)C
InChIKey: NJGIAKIPSDCYAC-LURJTMIESA-N
Molecular formula: C9H17NO4S
Average molar mass: 235.3 g/mol
Monoisotopic mass: 235.0878292

Names & identifiers

Preferred name: N-(tert-Butoxycarbonyl)-L-cysteine methyl ester
IUPAC: methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
English name: N-(TERT-BUTOXYCARBONYL)-L-CYSTEINE METHYL ESTER
Molecular formula: C9H17NO4S
Molecular weight: 235.3

Names & synonyms

55757-46-5N-(tert-Butoxycarbonyl)-L-cysteine methyl esterDTXSID60450522RefChem:362926DTXCID10401342n-boc-l-cysteine methyl esterMFCD00799495Boc-Cys-OMemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoateMethyl (tert-butoxycarbonyl)-L-cysteinatemethyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-sulfanylpropanoatemethyl N-(tert-butoxycarbonyl)-L-cysteinate

Show more names

BOC-L-Cysteinate methylN-Boc-L-Cysteine Methyl ester,ReagentN-(tert-Butoxycarbonyl)-L-cysteine Methyl ester 97%N-(TERT-BUTOXYCARBONYL)-L-CYSTEINE METHYL ESTER USP/EP/BP

N-[(1,1-Dimethylethoxy)carbonyl]-L-cysteine Methyl Ester; Boc-L-cysteine Methyl Ester; Methyl (tert-Butoxycarbonyl)-L-cysteinate; N-Boc-L-cysteine Methyl EsterMethyl N-Boc-L-cysteinaten-boc cysteine methyl esterN-BOC-cysteine methyl esterSCHEMBL295886NJGIAKIPSDCYAC-LURJTMIESA-NL-Cysteine, N-[(1,1-dimethylethoxy)carbonyl]-, methyl esterAS-82965

Database identifiers

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 65.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 237

Physicochemical properties

Boiling point: 214 °C · 214 °C(lit.)
Density: 1.143 g/mL · 1.143 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.475(lit.)
Flash point: 113 °C · 113 °C
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 9.29 · 9.29±0.10(Predicted)
form: liquid
Appearance: Colorless to light yellow Liquid
optical activity: 22 · [α]22/D +21°, c = 7.5 in chloroform
Major Application: peptide synthesis
InChI: InChI=1S/C9H17NO4S/c1-9(2,3)14-8(12)10-6(5-15)7(11)13-4/h6,15H,5H2,1-4H3,(H,10,12)/t6-/m0/s1
InChIKey: NJGIAKIPSDCYAC-LURJTMIESA-N
SMILES: C(OC)(=O)[C@H](CS)NC(OC(C)(C)C)=O
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22

Safety & regulation

Safety data

wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

UsesN-(tert-Butoxycarbonyl)-L-cysteine methyl ester is a research chemical compound used in the preparation of terminal alkenes and allyl sulfides and preparation of trifluoromethyl substituted compounds.