3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid

C14H19NO4S — CID 125178578

IUPAC3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid
SMILESCCS[C@H](C)C(=O)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-3-20-10(2)13(16)15-7-8-19-12-6-4-5-11(9-12)14(17)18/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyUQTGTGBBVFRFOP-SNVBAGLBSA-N
MW297.38 g/mol
LogP2.02
Rot. Bonds8

About 3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid

3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid (PubChem CID 125178578) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid
PubChem CID125178578
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid
SMILESCCS[C@H](C)C(=O)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-3-20-10(2)13(16)15-7-8-19-12-6-4-5-11(9-12)14(17)18/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyUQTGTGBBVFRFOP-SNVBAGLBSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 118795726
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CID 103235092
3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103254857
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
(2R)-N-[2-(3-methylphenoxy)ethyl]-2-phenylsulfanylpropanamide
CID 30369620
3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid
CID 91776870
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
3-[2-[2-(2-propan-2-ylimidazol-1-yl)propanoylamino]ethoxy]benzoic acid
CID 121498392
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163
3-[2-[(1-ethylcyclobutyl)amino]ethoxy]benzoic acid
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3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid
CID 106231864

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid (CID 125178578) is 3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid is CCS[C@H](C)C(=O)NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid?
The InChIKey is UQTGTGBBVFRFOP-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-20-10(2)13(16)15-7-8-19-12-6-4-5-11(9-12)14(17)18/h4-6,9-10H,3,7-8H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of 3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid?
3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 125178578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).