N-[(1,1-Dimethylethoxy)carbonyl]-S-methyl-L-cysteine

C₉H₁₇NO₄SCAS 16947-80-1235.30 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₉H₁₇NO₄S
Molar mass: 235.30 g/mol
Exact mass: 235.0878 Da
Melting point: 71–73 °C
logP: 1.53Crippen estimate
Polar surface area: 79.1 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4
Stereocentres: Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

16947-80-1

SMILES

CSC[C@H](N=C(O)OC(C)(C)C)C(=O)O

InChIKey

WFDQTEFRLDDJAM-LURJTMIESA-N

InChI

InChI=1S/C9H17NO4S/c1-9(2,3)14-8(13)10-6(5-15-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1

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Names and synonyms

7 names

L-Cysteine, N-[(1,1-dimethylethoxy)carbonyl]-S-methyl-
Alanine, N-carboxy-3-(methylthio)-, N-tert-butyl ester, L-
N-tert-Butoxycarbonyl-S-methyl-L-cysteine
N-Boc-S-methylcysteine
Boc-L-cys(me)-OH
(2R)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoic acid
Boc-cys(ME)-OH

Work with N-[(1,1-Dimethylethoxy)carbonyl]-S-methyl-L-cysteine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Boc-L-methionine2488-15-576 % similar N-(tert-Butyloxycarbonyl)-D-methionine5241-66-776 % similar Boc-L-serine3262-72-468 % similar (2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid34306-42-868 % similar N-[(1,1-Dimethylethoxy)carbonyl]-D-serine6368-20-368 % similar N-[(1,1-Dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-L-serine13734-38-866 % similar Boc-L-leucine13139-15-664 % similar N-(tert-Butoxycarbonyl)-L-aspartic acid13726-67-564 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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