3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid

C20H23NO5S2 — CID 166422652

IUPAC3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C20H23NO5S2/c22-19(23)10-14-27-28-15-11-21-20(24)17-8-4-5-9-18(17)26-13-12-25-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,21,24)(H,22,23)
InChIKeyXTFJGIMQHAREOD-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.73
Rot. Bonds13

About 3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422652) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166422652
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)c1ccccc1OCCOc1ccccc1
InChIInChI=1S/C20H23NO5S2/c22-19(23)10-14-27-28-15-11-21-20(24)17-8-4-5-9-18(17)26-13-12-25-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,21,24)(H,22,23)
InChIKeyXTFJGIMQHAREOD-UHFFFAOYSA-N
XLogP3.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.73
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'}

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Related Compounds

3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422633
3-[(2-ethoxybenzoyl)amino]propanoic acid
CID 665917
2-methoxy-N-[2-(4-phenoxybutanoylamino)ethyl]benzamide
CID 108538068
3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid
CID 167771121
2-methyl-N'-[2-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4954440
2-ethoxy-N-[2-(4-ethoxyphenoxy)ethyl]benzamide
CID 27853054
N-(2-methoxyethyl)-2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150502
2-propoxy-N-propylbenzamide
CID 58831728
3-[(2-methoxybenzoyl)amino]propanoic acid
CID 67981005
N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide
CID 4954593
2-(2-phenoxyethoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 24549627
2-(4-phenoxybutoxy)benzoic acid
CID 67413317

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid (CID 166422652) is 3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid is O=C(O)CCSSCCNC(=O)c1ccccc1OCCOc1ccccc1.
What is the InChIKey of 3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is XTFJGIMQHAREOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c22-19(23)10-14-27-28-15-11-21-20(24)17-8-4-5-9-18(17)26-13-12-25-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,21,24)(H,22,23).
What are the key properties of 3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 421.54 g/mol, XLogP of 3.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).