4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid

C20H23N3O4S2 — CID 76738579

IUPAC4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid
SMILESCC(=NNC(=O)CCSSc1ccccn1)c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C20H23N3O4S2/c1-15(16-7-9-17(10-8-16)27-13-4-6-20(25)26)22-23-18(24)11-14-28-29-19-5-2-3-12-21-19/h2-3,5,7-10,12H,4,6,11,13-14H2,1H3,(H,23,24)(H,25,26)
InChIKeyOBBMHNZDAWVAJN-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.00
Rot. Bonds12

About 4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid

4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid (PubChem CID 76738579) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid
PubChem CID76738579
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid
SMILESCC(=NNC(=O)CCSSc1ccccn1)c1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C20H23N3O4S2/c1-15(16-7-9-17(10-8-16)27-13-4-6-20(25)26)22-23-18(24)11-14-28-29-19-5-2-3-12-21-19/h2-3,5,7-10,12H,4,6,11,13-14H2,1H3,(H,23,24)(H,25,26)
InChIKeyOBBMHNZDAWVAJN-UHFFFAOYSA-N
XLogP4.00
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid (CID 76738579) is 4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid is CC(=NNC(=O)CCSSc1ccccn1)c1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid?
The InChIKey is OBBMHNZDAWVAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-15(16-7-9-17(10-8-16)27-13-4-6-20(25)26)22-23-18(24)11-14-28-29-19-5-2-3-12-21-19/h2-3,5,7-10,12H,4,6,11,13-14H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid?
4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid has a molecular weight of 433.56 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid is sourced from PubChem (CID 76738579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).