[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate

C21H25NO3S — CID 7229618

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)CSc2ccccc2C)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-13-10-15(3)20(16(4)11-13)22-21(24)17(5)25-19(23)12-26-18-9-7-6-8-14(18)2/h6-11,17H,12H2,1-5H3,(H,22,24)/t17-/m0/s1
InChIKeyADHXPQPTGUETGE-KRWDZBQOSA-N
MW371.50 g/mol
LogP4.58
Rot. Bonds6

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 7229618) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID7229618
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)CSc2ccccc2C)c(C)c1
InChIInChI=1S/C21H25NO3S/c1-13-10-15(3)20(16(4)11-13)22-21(24)17(5)25-19(23)12-26-18-9-7-6-8-14(18)2/h6-11,17H,12H2,1-5H3,(H,22,24)/t17-/m0/s1
InChIKeyADHXPQPTGUETGE-KRWDZBQOSA-N
XLogP4.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate with MolForge

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Related Compounds

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977161
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 2571153
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229608
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229605
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999030
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355052
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352842
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997778
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629768
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977409
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate (CID 7229618) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)CSc2ccccc2C)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is ADHXPQPTGUETGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-13-10-15(3)20(16(4)11-13)22-21(24)17(5)25-19(23)12-26-18-9-7-6-8-14(18)2/h6-11,17H,12H2,1-5H3,(H,22,24)/t17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 371.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 7229618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).