Homocystine

C₈H₁₆N₂O₄S₂CAS 462-10-2268.35 g/mol

Open in Covalent MOL file

Carboxylic acid Disulfide Primary amine

Properties

Molecular formula: C₈H₁₆N₂O₄S₂
Molar mass: 268.35 g/mol
Exact mass: 268.0551 Da
Melting point: 260–265 °C (decomposes)
logP: -0.03Crippen estimate
Polar surface area: 126.6 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 9

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

462-10-2

SMILES

NC(CCSSCCC(N)C(=O)O)C(=O)O

InChIKey

ZTVZLYBCZNMWCF-UHFFFAOYSA-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)

Weigh it out

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

Names and synonyms

9 names

Butanoic acid, 4,4′-dithiobis[2-amino-
Butyric acid, 4,4′-dithiobis[2-amino-
4,4′-Dithiobis[2-aminobutanoic acid]
4,4′-Dithiobis[2-aminobutyric acid]
NSC 11337
NSC 43122
(RS)-Homocystine
2-Azaniumyl-4-[(3-azaniumyl-3-carboxylatopropyl)disulfanyl]butanoate
2-Amino-4-[(3-amino-3-carboxypropyl)disulfanyl]butanoic acid

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.

Homocystine626-72-2Defined stereoisomer DL-Homocystine870-93-9Defined stereoisomer

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