3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid

C15H22N2O3S2 — CID 166425048

IUPAC3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCc1ccc(C(=O)NCCSSCCC(=O)O)c(C(C)C)n1
InChIInChI=1S/C15H22N2O3S2/c1-10(2)14-12(5-4-11(3)17-14)15(20)16-7-9-22-21-8-6-13(18)19/h4-5,10H,6-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyNZOHBKSDWYABQS-UHFFFAOYSA-N
MW342.49 g/mol
LogP3.10
Rot. Bonds9

About 3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 166425048) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID166425048
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Name3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCc1ccc(C(=O)NCCSSCCC(=O)O)c(C(C)C)n1
InChIInChI=1S/C15H22N2O3S2/c1-10(2)14-12(5-4-11(3)17-14)15(20)16-7-9-22-21-8-6-13(18)19/h4-5,10H,6-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyNZOHBKSDWYABQS-UHFFFAOYSA-N
XLogP3.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[(3,4-dimethoxy-2-methylbenzoyl)amino]ethyldisulfanyl]propanoic acid
CID 166422703
3-[2-[(1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422464
3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424927
7-[(2-methoxy-6-methylpyridine-3-carbonyl)amino]heptanoic acid
CID 120523997
3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 167891528
3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 167984660
3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 155969519
3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid
CID 167771121
3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422633
3-[2-[(2-pyridin-4-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166425025
2,6-dimethyl-N-(3-methyl-2-propan-2-ylbutyl)pyridine-3-carboxamide
CID 102914586
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-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid (CID 166425048) is 3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid is Cc1ccc(C(=O)NCCSSCCC(=O)O)c(C(C)C)n1.
What is the InChIKey of 3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is NZOHBKSDWYABQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-10(2)14-12(5-4-11(3)17-14)15(20)16-7-9-22-21-8-6-13(18)19/h4-5,10H,6-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 342.49 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166425048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).