1-(2,5-Dioxopyrrolidin-1-yloxy)-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

C₁₃H₁₄N₂O₇S₃CAS 1193111-39-5406.44 g/mol

Open in Covalent MOL file

Amide Disulfide Lactam Sulfonic acid

Properties

Molecular formula: C₁₃H₁₄N₂O₇S₃
Molar mass: 406.44 g/mol
Exact mass: 405.9963 Da
logP: 1.08Crippen estimate
Polar surface area: 130.9 Å²
H-bond donors / acceptors: 1 / 9
Rotatable bonds: 8

Identifiers

CAS number

1193111-39-5

SMILES

C1CC(=O)N(C1=O)OC(=O)C(CCSSC2=CC=CC=N2)S(=O)(=O)O

InChIKey

FUHCFUVCWLZEDQ-UHFFFAOYSA-N

InChI

InChI=1S/C13H14N2O7S3/c16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10/h1-3,7,9H,4-6,8H2,(H,19,20,21)

Weigh it out

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

Names and synonyms

1 names

Butanoic acid, 4-(2-pyridinyldithio)-2-sulfo-, 1-(2,5-dioxo-1-pyrrolidinyl) ester

Work with 1-(2,5-Dioxopyrrolidin-1-yloxy)-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic 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

N-Succinimidyl 3-(2-pyridyldithio)propionate68181-17-958 % similar 2-((2-Aminoethyl)disulfanyl)pyridine hydrochloride106139-15-537 % similar (2,5-Dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)propanoate3401-36-332 % similar Bissulfosuccinimidyl suberate82436-77-931 % similar N-Benzyloxycarbonyl-L-valine N-hydroxysuccinimide ester3496-11-531 % similar 2,2'-Dipyridyldisulfide2127-03-931 % similar N-[(1,1-Dimethylethoxy)carbonyl]-D-phenylalanine 2,5-dioxo-1-pyrrolidinyl ester3674-18-831 % similar N-[(Phenylmethoxy)carbonyl]-L-leucine 2,5-dioxo-1-pyrrolidinyl ester3397-35-130 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook