3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid

C16H17N3O3S2 — CID 166425025

IUPAC3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)c1cccnc1-c1ccncc1
InChIInChI=1S/C16H17N3O3S2/c20-14(21)5-10-23-24-11-9-19-16(22)13-2-1-6-18-15(13)12-3-7-17-8-4-12/h1-4,6-8H,5,9-11H2,(H,19,22)(H,20,21)
InChIKeyIKBXIPRTSOZDLC-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.73
Rot. Bonds9

About 3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 166425025) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID166425025
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)c1cccnc1-c1ccncc1
InChIInChI=1S/C16H17N3O3S2/c20-14(21)5-10-23-24-11-9-19-16(22)13-2-1-6-18-15(13)12-3-7-17-8-4-12/h1-4,6-8H,5,9-11H2,(H,19,22)(H,20,21)
InChIKeyIKBXIPRTSOZDLC-UHFFFAOYSA-N
XLogP2.73
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylsulfanylethyl)-2-[3-(2-methylsulfanylethylcarbamoyl)-2-pyridinyl]pyridine-3-carboxamide
CID 58451928
3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 167987437
3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422652
N-(2-fluoroethyl)-2-pyrimidin-4-ylpyridine-3-carboxamide
CID 167093374
3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166425022
N-methyl-2-phenylpyridine-3-carboxamide
CID 123139602
6-[(2-fluoropyridine-3-carbonyl)amino]hexanoic acid
CID 114037457
3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166425048
3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422633
2-[4-(trifluoromethyl)phenyl]pyridine-3-carbohydrazide
CID 151220476
2-[4-[(3-amino-3-oxopropyl)-methylcarbamoyl]phenyl]-N-propylpyridine-3-carboxamide
CID 119071378
3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422358

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid (CID 166425025) is 3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid is O=C(O)CCSSCCNC(=O)c1cccnc1-c1ccncc1.
What is the InChIKey of 3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is IKBXIPRTSOZDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c20-14(21)5-10-23-24-11-9-19-16(22)13-2-1-6-18-15(13)12-3-7-17-8-4-12/h1-4,6-8H,5,9-11H2,(H,19,22)(H,20,21).
What are the key properties of 3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 363.46 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166425025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).