2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid

C14H19NO4S — CID 119205945

IUPAC2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCSc1ccc(OC)cc1
InChIInChI=1S/C14H19NO4S/c1-3-15(10-14(17)18)13(16)8-9-20-12-6-4-11(19-2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyCQWVQFIHIHQCSR-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.11
Rot. Bonds8

About 2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid

2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid (PubChem CID 119205945) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
PubChem CID119205945
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCSc1ccc(OC)cc1
InChIInChI=1S/C14H19NO4S/c1-3-15(10-14(17)18)13(16)8-9-20-12-6-4-11(19-2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyCQWVQFIHIHQCSR-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 54900940
2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 61021149
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 35363009
2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 63651913
methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate
CID 54979234
3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid
CID 119232616
2-[ethyl-[2-(4-methoxyphenoxy)acetyl]amino]acetic acid
CID 54900881
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
2-[ethyl-[2-(4-methoxyphenyl)butanoyl]amino]acetic acid
CID 120686488
3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
CID 61007466
2-[3-(4-methoxyphenoxy)propanoyl-propylamino]acetic acid
CID 61013285
N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086505

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid (CID 119205945) is 2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid is CCN(CC(=O)O)C(=O)CCSc1ccc(OC)cc1.
What is the InChIKey of 2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid?
The InChIKey is CQWVQFIHIHQCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-15(10-14(17)18)13(16)8-9-20-12-6-4-11(19-2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid?
2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 119205945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).