chempirical

Homocystine

C8H16N2O4S2CAS 626-72-2268.35 g/mol

Open in Covalent MOL file
NH2SSNH2OOHOHO
Carboxylic acidDisulfidePrimary amine

Properties

Molecular formula
C8H16N2O4S2
Molar mass
268.35 g/mol
Exact mass
268.0551 Da
logP
-0.03Crippen estimate
Polar surface area
126.6 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
9
Stereocentres
S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 3 ECHA notifiers. Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
626-72-2
SMILES
N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O
InChIKey
ZTVZLYBCZNMWCF-WDSKDSINSA-N
InChI
InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Butanoic acid, 4,4′-dithiobis[2-amino-, (2S,2′S)-
  • Butyric acid, 4,4′-dithiobis[2-amino-, L-
  • Butanoic acid, 4,4′-dithiobis[2-amino-, [S-(R*,R*)]-
  • (2S,2′S)-4,4′-Dithiobis[2-aminobutanoic acid]
  • L-Homocystine

Work with Homocystine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Homocystine462-10-2Stereo not defined DL-Homocystine870-93-9

Similar compounds

D-Methionine348-67-469 % similar (+-)-Methionine59-51-869 % similar Methionine63-68-369 % similar Diaminopimelic acid583-93-765 % similar Ethionine13073-35-365 % similar D-Ethionine535-32-065 % similar DL-Ethionine67-21-065 % similar Homocysteine454-29-564 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia