3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid

C16H22ClNO4S2 — CID 166422639

IUPAC3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)C(Oc1ccc(Cl)cc1)C(=O)NCCSSCCC(=O)O
InChIInChI=1S/C16H22ClNO4S2/c1-11(2)15(22-13-5-3-12(17)4-6-13)16(21)18-8-10-24-23-9-7-14(19)20/h3-6,11,15H,7-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyUCHWRYNDRINYMT-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.72
Rot. Bonds11

About 3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422639) has the molecular formula C16H22ClNO4S2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166422639
Molecular FormulaC16H22ClNO4S2
Molecular Weight391.94 g/mol
Exact Mass391.07
IUPAC Name3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)C(Oc1ccc(Cl)cc1)C(=O)NCCSSCCC(=O)O
InChIInChI=1S/C16H22ClNO4S2/c1-11(2)15(22-13-5-3-12(17)4-6-13)16(21)18-8-10-24-23-9-7-14(19)20/h3-6,11,15H,7-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyUCHWRYNDRINYMT-UHFFFAOYSA-N
XLogP3.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.72
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-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid
CID 122004324
6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid
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N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-methoxyphenoxy)propanamide
CID 21173333
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
(2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide
CID 27861137
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]propanoic acid
CID 93306205
2-(4-bromophenoxy)-N-(2-hydroxyethyl)-3-methylbutanamide
CID 78893181
3-(2-phenoxypropanoylamino)propanoic acid
CID 43092387
(2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107834513
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383
2-(4-chlorophenoxy)-N-[2-(propanoylamino)ethyl]propanamide
CID 108541480

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid (CID 166422639) is 3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid is CC(C)C(Oc1ccc(Cl)cc1)C(=O)NCCSSCCC(=O)O.
What is the InChIKey of 3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is UCHWRYNDRINYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4S2/c1-11(2)15(22-13-5-3-12(17)4-6-13)16(21)18-8-10-24-23-9-7-14(19)20/h3-6,11,15H,7-10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 391.94 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(4-chlorophenoxy)-3-methylbutanoyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).