chempirical

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

C9H17NO4SCAS 16947-80-1235.30 g/mol

Open in Covalent MOL file
SNHOOOHO
Carboxylic acidSulfide

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 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

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

6 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

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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