3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid

C14H19NO4S2 — CID 166422763

IUPAC3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid
SMILESCc1cccc(OCC(=O)NCCSSCCC(=O)O)c1
InChIInChI=1S/C14H19NO4S2/c1-11-3-2-4-12(9-11)19-10-13(16)15-6-8-21-20-7-5-14(17)18/h2-4,9H,5-8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyUTZQHCKUUGBHMP-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.35
Rot. Bonds10

About 3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422763) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166422763
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid
SMILESCc1cccc(OCC(=O)NCCSSCCC(=O)O)c1
InChIInChI=1S/C14H19NO4S2/c1-11-3-2-4-12(9-11)19-10-13(16)15-6-8-21-20-7-5-14(17)18/h2-4,9H,5-8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyUTZQHCKUUGBHMP-UHFFFAOYSA-N
XLogP2.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.35
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

2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
5-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949760
N-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenoxy)acetamide
CID 8935101
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798
N-hexadecyl-2-(3-methylphenoxy)acetamide
CID 3324097
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
N-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyl]cyclopropanecarboxamide
CID 47102238
N-(3-aminobutyl)-2-(3-methylphenoxy)acetamide;hydrochloride
CID 119497988
2-(3-cyanophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9457314
N-[2-(cycloheptylamino)ethyl]-2-(3-methylphenoxy)acetamide
CID 119620665
2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid
CID 79457981
2-(3-methylphenoxy)-N-(2-pyridin-2-ylethyl)acetamide
CID 4784838

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid (CID 166422763) is 3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid is Cc1cccc(OCC(=O)NCCSSCCC(=O)O)c1.
What is the InChIKey of 3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is UTZQHCKUUGBHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-11-3-2-4-12(9-11)19-10-13(16)15-6-8-21-20-7-5-14(17)18/h2-4,9H,5-8,10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 329.44 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).