chempirical

Djenkolic acid

C7H14N2O4S2CAS 498-59-9254.32 g/mol

Open in Covalent MOL file
NH2SSNH2OOHOHO
Carboxylic acidPrimary amineSulfide

Properties

Molecular formula
C7H14N2O4S2
Molar mass
254.32 g/mol
Exact mass
254.0395 Da
Melting point
325 °C (decomposes)
logP
-0.77Crippen estimate
Polar surface area
126.6 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
8
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
498-59-9
SMILES
N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O
InChIKey
JMQMNWIBUCGUDO-WHFBIAKZSA-N
InChI
InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • L-Cysteine, S,S′-methylenebis-
  • Alanine, 3,3′-(methylenedithio)di-, L-
  • Alanine, 3,3′-(methylenedithio)di-
  • S,S′-Methylenebis[L-cysteine]
  • 3,3′-Methylenedithiobis(2-aminopropanoic acid)
  • β,β′-Methylenedithiodialanine
  • L-Djenkolic acid
  • NSC 76076

Work with Djenkolic acid

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

Dl-lanthionine3183-08-283 % similar D-Cystine349-46-269 % similar Cystine56-89-369 % similar Cystine923-32-069 % similar S-(Carboxymethyl)cysteine2387-59-967 % similar Carbocisteine638-23-367 % similar Fudosteine13189-98-563 % similar S-Allylcysteine21593-77-163 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia