2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid

C18H21N3O3S4 — CID 175837537

IUPAC2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid
SMILESO=CCC(C(=O)O)N(CCSSc1ccccn1)CCSSc1ccccn1
InChIInChI=1S/C18H21N3O3S4/c22-12-7-15(18(23)24)21(10-13-25-27-16-5-1-3-8-19-16)11-14-26-28-17-6-2-4-9-20-17/h1-6,8-9,12,15H,7,10-11,13-14H2,(H,23,24)
InChIKeyKWJAPMPOAOUFLO-UHFFFAOYSA-N
MW455.65 g/mol
LogP4.00
Rot. Bonds14

About 2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid

2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 175837537) has the molecular formula C18H21N3O3S4 and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID175837537
Molecular FormulaC18H21N3O3S4
Molecular Weight455.65 g/mol
Exact Mass455.05
IUPAC Name2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid
SMILESO=CCC(C(=O)O)N(CCSSc1ccccn1)CCSSc1ccccn1
InChIInChI=1S/C18H21N3O3S4/c22-12-7-15(18(23)24)21(10-13-25-27-16-5-1-3-8-19-16)11-14-26-28-17-6-2-4-9-20-17/h1-6,8-9,12,15H,7,10-11,13-14H2,(H,23,24)
InChIKeyKWJAPMPOAOUFLO-UHFFFAOYSA-N
XLogP4.00
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid
CID 118426455
2-(2,5-dihydroxypyrrol-1-yl)-4-(pyridin-2-yldisulfanyl)butanoic acid
CID 90908564
[formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate
CID 143394194
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
2-(but-3-enyldisulfanyl)pyridine
CID 89193061
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid
CID 23170457
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
(2R)-3-(pyridin-2-yldisulfanyl)propane-1,2-diol
CID 125489143
4-(2-carboxyethyl)-4-[3-(pyridin-2-yldisulfanyl)propanoylamino]heptanedioic acid
CID 58402443
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid (CID 175837537) is 2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid is O=CCC(C(=O)O)N(CCSSc1ccccn1)CCSSc1ccccn1.
What is the InChIKey of 2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is KWJAPMPOAOUFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S4/c22-12-7-15(18(23)24)21(10-13-25-27-16-5-1-3-8-19-16)11-14-26-28-17-6-2-4-9-20-17/h1-6,8-9,12,15H,7,10-11,13-14H2,(H,23,24).
What are the key properties of 2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid?
2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 455.65 g/mol, XLogP of 4.00, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(pyridin-2-yldisulfanyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175837537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).