[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

C21H26N2O4S — CID 8556897

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)[C@H](NC(=O)c2cccs2)C(C)C)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-12(2)18(23-20(25)16-7-6-8-28-16)21(26)27-11-17(24)22-19-14(4)9-13(3)10-15(19)5/h6-10,12,18H,11H2,1-5H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyPOCFPLMLUTVDON-GOSISDBHSA-N
MW402.52 g/mol
LogP3.61
Rot. Bonds7

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 8556897) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID8556897
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)[C@H](NC(=O)c2cccs2)C(C)C)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-12(2)18(23-20(25)16-7-6-8-28-16)21(26)27-11-17(24)22-19-14(4)9-13(3)10-15(19)5/h6-10,12,18H,11H2,1-5H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyPOCFPLMLUTVDON-GOSISDBHSA-N
XLogP3.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate with MolForge

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557408
[2-(4-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556880
[2-(4-tert-butylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556430
[2-(4-methoxyanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556562
[2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818777
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818671
[2-(2-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557606
methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate
CID 8556854
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556804
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 9065302
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305949

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 8556897) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is Cc1cc(C)c(NC(=O)COC(=O)[C@H](NC(=O)c2cccs2)C(C)C)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is POCFPLMLUTVDON-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-12(2)18(23-20(25)16-7-6-8-28-16)21(26)27-11-17(24)22-19-14(4)9-13(3)10-15(19)5/h6-10,12,18H,11H2,1-5H3,(H,22,24)(H,23,25)/t18-/m1/s1.
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 402.52 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 8556897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).