chempirical

Bucillamine

C7H13NO3S2CAS 65002-17-7223.31 g/mol

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HSONHHSOOH
Carboxylic acidThiol

Properties

Molecular formula
C7H13NO3S2
Molar mass
223.31 g/mol
Exact mass
223.0337 Da
Melting point
139–140 °C
logP
1.03Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
65002-17-7
SMILES
CC(C)(S)C(O)=N[C@@H](CS)C(=O)O
InChIKey
VUAFHZCUKUDDBC-BYPYZUCNSA-N
InChI
InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1

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Names and synonyms

12 names
  • L-Cysteine, N-(2-mercapto-2-methyl-1-oxopropyl)-
  • N-(2-Mercapto-2-methyl-1-oxopropyl)-L-cysteine
  • SA 96
  • N-(2-Mercapto-2-methylpropanoyl)-L-cysteine
  • N-(2-Mercapto-2-methylpropionyl)-L-cysteine
  • Thiobutarit
  • N-(2-Mercaptoisobutyryl)cysteine
  • Tiobutarit
  • Rimatil
  • DE 019
  • (2R)-2-(2-Methyl-2-sulfanylpropanamido)-3-sulfanylpropanoic acid
  • (R)-3-Mercapto-2-(2-mercapto-2-methylpropanamido)propanoic acid

Work with Bucillamine

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

N-Acetyl-L-cysteine616-91-155 % similar 3-Mercaptoisobutyric acid26473-47-239 % similar Boc-L-serine3262-72-436 % similar (2S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]butanoic acid34306-42-836 % similar N-[(1,1-Dimethylethoxy)carbonyl]-D-serine6368-20-336 % similar Cysteine3374-22-936 % similar Cysteine52-90-436 % similar D-Cysteine921-01-736 % similar

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

Elsewhere

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