3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C14H17F3N2O5S2 — CID 167879358

IUPAC3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cncc(C(=O)NCCSSCCC(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N2O3S2.C2HF3O2/c1-9-6-10(8-13-7-9)12(17)14-3-5-19-18-4-2-11(15)16;3-2(4,5)1(6)7/h6-8H,2-5H2,1H3,(H,14,17)(H,15,16);(H,6,7)
InChIKeyYAYKYCUQGYXYMQ-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.61
Rot. Bonds8

About 3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167879358) has the molecular formula C14H17F3N2O5S2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID167879358
Molecular FormulaC14H17F3N2O5S2
Molecular Weight414.43 g/mol
Exact Mass414.05
IUPAC Name3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cncc(C(=O)NCCSSCCC(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N2O3S2.C2HF3O2/c1-9-6-10(8-13-7-9)12(17)14-3-5-19-18-4-2-11(15)16;3-2(4,5)1(6)7/h6-8H,2-5H2,1H3,(H,14,17)(H,15,16);(H,6,7)
InChIKeyYAYKYCUQGYXYMQ-UHFFFAOYSA-N
XLogP2.61
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.61
H-Bond Donors ≤ 53
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-[2-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424852
3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167966827
3-[2-[[1-(4-methyl-2-pyridinyl)pyrazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166425095
3-[2-[(4-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424955
3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422391
3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167844359
3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166331110
3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166425113
N-[2,2-dimethyl-3-[(5-methylpyridine-3-carbonyl)amino]propyl]-5-methylpyridine-3-carboxamide
CID 71994778
3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422389
3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166425022
3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167885696

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 167879358) is 3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1cncc(C(=O)NCCSSCCC(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YAYKYCUQGYXYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2.C2HF3O2/c1-9-6-10(8-13-7-9)12(17)14-3-5-19-18-4-2-11(15)16;3-2(4,5)1(6)7/h6-8H,2-5H2,1H3,(H,14,17)(H,15,16);(H,6,7).
What are the key properties of 3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 414.43 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167879358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).