chempirical

3-[(1,1-Dimethylethyl)dithio]-L-alanine

C7H15NO2S2CAS 30044-51-0209.32 g/mol

Open in Covalent MOL file
SSNH2OOH
Carboxylic acidDisulfidePrimary amine

Properties

Molecular formula
C7H15NO2S2
Molar mass
209.32 g/mol
Exact mass
209.0544 Da
logP
1.58Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
30044-51-0
SMILES
CC(C)(C)SSC[C@H](N)C(=O)O
InChIKey
TWMBHZTWEDJDRC-YFKPBYRVSA-N
InChI
InChI=1S/C7H15NO2S2/c1-7(2,3)12-11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • L-Alanine, 3-[(1,1-dimethylethyl)dithio]-
  • Alanine, 3-(tert-butyldithio)-, L-
  • S-tert-Butylthio-L-cysteine
  • (2R)-2-Amino-3-(tert-butyldisulfanyl)propanoic acid

Work with 3-[(1,1-Dimethylethyl)dithio]-L-alanine

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

D-Cystine349-46-267 % similar Cystine923-32-067 % similar S-tert-Butyl-L-cysteine hydrochloride2481-09-664 % similar Cystine dihydrochloride30925-07-661 % similar L-Cystine, hydrochloride (1:?)34760-60-661 % similar Dl-lanthionine3183-08-256 % similar S-Methylcysteine1187-84-456 % similar Djenkolic acid498-59-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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