3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C18H18F3NO6S2 — CID 166422391

IUPAC3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1ccc2cccc(O)c2c1
InChIInChI=1S/C16H17NO4S2.C2HF3O2/c18-14-3-1-2-11-4-5-12(10-13(11)14)16(21)17-7-9-23-22-8-6-15(19)20;3-2(4,5)1(6)7/h1-5,10,18H,6-9H2,(H,17,21)(H,19,20);(H,6,7)
InChIKeyLGIGZVRQUIKUIN-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.76
Rot. Bonds8

About 3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166422391) has the molecular formula C18H18F3NO6S2 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166422391
Molecular FormulaC18H18F3NO6S2
Molecular Weight465.47 g/mol
Exact Mass465.05
IUPAC Name3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1ccc2cccc(O)c2c1
InChIInChI=1S/C16H17NO4S2.C2HF3O2/c18-14-3-1-2-11-4-5-12(10-13(11)14)16(21)17-7-9-23-22-8-6-15(19)20;3-2(4,5)1(6)7/h1-5,10,18H,6-9H2,(H,17,21)(H,19,20);(H,6,7)
InChIKeyLGIGZVRQUIKUIN-UHFFFAOYSA-N
XLogP3.76
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.76
H-Bond Donors ≤ 54
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-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic 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

3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167966827
3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid
CID 166425203
3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167879358
3-[2-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424852
3-[2-(pyrazolo[1,5-a]pyrimidine-6-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167844359
3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167885696
3-[2-[[4-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422658
3-[2-[[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166425113
3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422755
3-[8-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]naphthalen-2-yl]sulfanylpropanoic acid
CID 70203945
3-[2-[[2-(6-methyl-2-pyridinyl)-1,3-thiazole-4-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424927
3-[(3-hydroxybenzoyl)amino]propanoic acid
CID 16773120

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166422391) is 3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)c1ccc2cccc(O)c2c1.
What is the InChIKey of 3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LGIGZVRQUIKUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2.C2HF3O2/c18-14-3-1-2-11-4-5-12(10-13(11)14)16(21)17-7-9-23-22-8-6-15(19)20;3-2(4,5)1(6)7/h1-5,10,18H,6-9H2,(H,17,21)(H,19,20);(H,6,7).
What are the key properties of 3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 465.47 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(8-hydroxynaphthalene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166422391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).