2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid

C14H19NO4S — CID 115569435

IUPAC2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCCOc1ccc(CN(C)C(=O)CSCC(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-3-19-12-6-4-11(5-7-12)8-15(2)13(16)9-20-10-14(17)18/h4-7H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyOJTUPLBSSFZXKL-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.86
Rot. Bonds8

About 2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 115569435) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID115569435
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCCOc1ccc(CN(C)C(=O)CSCC(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-3-19-12-6-4-11(5-7-12)8-15(2)13(16)9-20-10-14(17)18/h4-7H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyOJTUPLBSSFZXKL-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 31214668
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
N-[(4-ethoxyphenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79017080
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 78762371
4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497496
4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
CID 119179429
3-(tert-butylamino)-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide
CID 60936867
N-[(4-ethoxyphenyl)methyl]-2-ethyl-N-methylbutanamide
CID 78780749
5-bromo-N-[(4-ethoxyphenyl)methyl]-N-methylpentanamide
CID 107909192
N-[(4-ethoxyphenyl)methyl]-N-methylbut-2-enamide
CID 78906847
7-amino-N-[(4-ethoxyphenyl)methyl]-N-methylheptanamide
CID 60938150
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 78788525

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid (CID 115569435) is 2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid is CCOc1ccc(CN(C)C(=O)CSCC(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OJTUPLBSSFZXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-19-12-6-4-11(5-7-12)8-15(2)13(16)9-20-10-14(17)18/h4-7H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 297.38 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 115569435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).