Boc-cys(ME)-OH

HCID 7018744

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Basic information

CAS: 16947-80-1
Standard SMILES: CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: WFDQTEFRLDDJAM-LURJTMIESA-N
Molecular formula: C9H17NO4S
Average molar mass: 235.3 g/mol
Monoisotopic mass: 235.08782902

Names & identifiers

Preferred name: Boc-cys(ME)-OH
IUPAC: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid
English name: Boc-Cys(Me)-OH
Molecular formula: C9H17NO4S
Molecular weight: 235.3

Names & synonyms

BOC-CYS(ME)-OH16947-80-1N-Boc-S-methyl-L-cysteineBoc-S-methyl-L-cysteineMFCD00076923N-(TERT-BUTOXYCARBONYL)-S-METHYL-L-CYSTEINE(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid(R)-Boc-(S-methyl)cysteineAS-49034N-(tert.butoxycarbonyl)-S-methyl-L-cysteineBoc-L-Cys(Me)-OHBoc-S-methylcysteine

Show more names

BOC-CYSTEINE(ME)-OHBOC-CYS(ME)-OH USP/EP/BPBoc-S-methyl-L-cysteine99%N-ALPHA-T-BUTOXYCARBONYL-5-METHYL-L-CYSTEINE

boccys(me)ohL-Cysteine, N-[(1,1-dimethylethoxy)carbonyl]-S-methyl-A3743(2R)-2-[(tert-butoxycarbonyl)amino]-3-(methylsulfanyl)propanoic acidSCHEMBL1618767BOC-CYS(ME)-OH, AldrichCPRDTXSID20427013WFDQTEFRLDDJAM-LURJTMIESA-N

Database identifiers

CAS: 16947-80-1
PubChem CID: 7018744
DTXSID: DTXSID20427013
EC Number: 681-420-7
Nikkaji: J270.645H

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 101 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 237

Physicochemical properties

Melting point: 71 · 71-73 °C
Boiling point: 388.7 · 388.7±37.0 °C(Predicted)
Density: 1.185 · 1.185±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 3.52 · 3.52±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesN-Boc-S-methyl-L-cysteine is an educt for the synthesis of potential inhibitors of glycosphingolipid biosynthesis with other potential uses in biochemical research.