[formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate

C10H12N2O3S2 — CID 143394194

IUPAC[formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate
SMILESCN(C=O)OC(=O)CCSSc1ccccn1
InChIInChI=1S/C10H12N2O3S2/c1-12(8-13)15-10(14)5-7-16-17-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3
InChIKeyVKDMBLLCAMIZIL-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.76
Rot. Bonds7

About [formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate

[formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate (PubChem CID 143394194) has the molecular formula C10H12N2O3S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate.

Molecular Properties

Compound Name[formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate
PubChem CID143394194
Molecular FormulaC10H12N2O3S2
Molecular Weight272.35 g/mol
Exact Mass272.03
IUPAC Name[formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate
SMILESCN(C=O)OC(=O)CCSSc1ccccn1
InChIInChI=1S/C10H12N2O3S2/c1-12(8-13)15-10(14)5-7-16-17-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3
InChIKeyVKDMBLLCAMIZIL-UHFFFAOYSA-N
XLogP1.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
diazenyl 3-(pyridin-2-yldisulfanyl)propanoate
CID 151292366
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
butyl 4-(pyridin-2-yldisulfanyl)butanoate
CID 90322335
N-(ethoxymethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59937202
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
N-ethyl-N-[(pyridin-2-yldisulfanyl)methyl]formamide
CID 20679404
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
4-oxo-6-(pyridin-2-yldisulfanyl)hexanehydrazide
CID 158671854
2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid
CID 118426455

Frequently Asked Questions

What is the IUPAC name of [formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate?
The IUPAC name of [formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate (CID 143394194) is [formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate.
What is the SMILES notation for [formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate?
The canonical SMILES for [formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate is CN(C=O)OC(=O)CCSSc1ccccn1.
What is the InChIKey of [formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate?
The InChIKey is VKDMBLLCAMIZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S2/c1-12(8-13)15-10(14)5-7-16-17-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3.
What are the key properties of [formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate?
[formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate has a molecular weight of 272.35 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate is sourced from PubChem (CID 143394194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).