3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C14H17NO4S — CID 64914068

IUPAC3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(=O)c1ccc(NC(=O)CSCC(C)C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-9(14(18)19)7-20-8-13(17)15-12-5-3-11(4-6-12)10(2)16/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyCMMKTNNSTLLPJZ-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.28
Rot. Bonds7

About 3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid

3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 64914068) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID64914068
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(=O)c1ccc(NC(=O)CSCC(C)C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-9(14(18)19)7-20-8-13(17)15-12-5-3-11(4-6-12)10(2)16/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyCMMKTNNSTLLPJZ-UHFFFAOYSA-N
XLogP2.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-2-[2-(methylamino)-3-oxobutyl]sulfanylacetamide
CID 118700307
N-(4-acetylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66104887
3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64915481
N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide
CID 5085970
N-(4-iodophenyl)-2-(2-methylpropylsulfanyl)acetamide
CID 112779393
N'-(4-acetamidophenyl)-N-(4-acetylphenyl)propanediamide
CID 108956176
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid
CID 64914908
propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732145
2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 115575099
N-(4-acetylphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2194131
(2R)-2-acetamido-3-[2-(3-iodoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774735

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 64914068) is 3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(=O)c1ccc(NC(=O)CSCC(C)C(=O)O)cc1.
What is the InChIKey of 3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is CMMKTNNSTLLPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9(14(18)19)7-20-8-13(17)15-12-5-3-11(4-6-12)10(2)16/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64914068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).