methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate

C13H18N2O3S2 — CID 129092686

IUPACmethyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
SMILESCOC(=O)CCCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C13H18N2O3S2/c1-18-13(17)6-4-9-14-11(16)7-10-19-20-12-5-2-3-8-15-12/h2-3,5,8H,4,6-7,9-10H2,1H3,(H,14,16)
InChIKeyHMYRVTYZOCXZOL-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.28
Rot. Bonds9

About methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate

methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate (PubChem CID 129092686) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
PubChem CID129092686
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Namemethyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
SMILESCOC(=O)CCCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C13H18N2O3S2/c1-18-13(17)6-4-9-14-11(16)7-10-19-20-12-5-2-3-8-15-12/h2-3,5,8H,4,6-7,9-10H2,1H3,(H,14,16)
InChIKeyHMYRVTYZOCXZOL-UHFFFAOYSA-N
XLogP2.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
N-(7-hydroxyheptyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59027440
6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoic acid
CID 12795574
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
N-[6-oxo-8-(pyridin-2-yldisulfanyl)octyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 58435587
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
N-(8-methoxy-3,3,6,6-tetramethyloctyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 123332520
N-(ethoxymethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59937202
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 121265091
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 118988570
4-amino-2-hydroxy-N-[4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butyl]benzamide
CID 123631637
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide
CID 118072306

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate?
The IUPAC name of methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate (CID 129092686) is methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate.
What is the SMILES notation for methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate?
The canonical SMILES for methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate is COC(=O)CCCNC(=O)CCSSc1ccccn1.
What is the InChIKey of methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate?
The InChIKey is HMYRVTYZOCXZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-18-13(17)6-4-9-14-11(16)7-10-19-20-12-5-2-3-8-15-12/h2-3,5,8H,4,6-7,9-10H2,1H3,(H,14,16).
What are the key properties of methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate?
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate has a molecular weight of 314.43 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate is sourced from PubChem (CID 129092686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).