3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid

C14H19NO4S — CID 62674964

IUPAC3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
SMILESCCOc1ccc(SCC(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-3-19-11-4-6-12(7-5-11)20-9-13(16)15-8-10(2)14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOIANDHVSMVJPRW-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.01
Rot. Bonds8

About 3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid

3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid (PubChem CID 62674964) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
PubChem CID62674964
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
SMILESCCOc1ccc(SCC(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-3-19-11-4-6-12(7-5-11)20-9-13(16)15-8-10(2)14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOIANDHVSMVJPRW-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)sulfanyl-N-(2-phenylpropyl)acetamide
CID 85007833
2-(4-ethoxyphenyl)sulfanyl-N-(2-hydroxy-2-phenylethyl)acetamide
CID 55376080
2-(4-ethoxyphenyl)sulfanyl-N-ethylacetamide
CID 60651157
(2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid
CID 107834893
N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-ethoxyphenyl)sulfanylacetamide
CID 63298611
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 43630659
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-phenylsulfanylacetamide
CID 28954114
N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide
CID 66170023
N-(2-amino-2-ethylbutyl)-2-(4-ethoxyphenyl)sulfanylacetamide;hydrochloride
CID 119641427
4-chloro-N-[2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]ethyl]benzamide
CID 34998826
N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 55462976
2-(4-ethoxyphenyl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 134028864

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid (CID 62674964) is 3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid is CCOc1ccc(SCC(=O)NCC(C)C(=O)O)cc1.
What is the InChIKey of 3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid?
The InChIKey is OIANDHVSMVJPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-19-11-4-6-12(7-5-11)20-9-13(16)15-8-10(2)14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid?
3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62674964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).