[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

C21H26N2O4S — CID 8557408

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C21H26N2O4S/c1-5-15-9-6-8-14(4)19(15)22-17(24)12-27-21(26)18(13(2)3)23-20(25)16-10-7-11-28-16/h6-11,13,18H,5,12H2,1-4H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyNLEMPCXPUONETD-SFHVURJKSA-N
MW402.52 g/mol
LogP3.56
Rot. Bonds8

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 8557408) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID8557408
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C21H26N2O4S/c1-5-15-9-6-8-14(4)19(15)22-17(24)12-27-21(26)18(13(2)3)23-20(25)16-10-7-11-28-16/h6-11,13,18H,5,12H2,1-4H3,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKeyNLEMPCXPUONETD-SFHVURJKSA-N
XLogP3.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate with MolForge

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556897
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7951784
N-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 50875750
[2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818777
methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate
CID 8556854
[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-(2-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557606
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818671
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556804
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 8753112

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 8557408) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is CCc1cccc(C)c1NC(=O)COC(=O)[C@@H](NC(=O)c1cccs1)C(C)C.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is NLEMPCXPUONETD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-5-15-9-6-8-14(4)19(15)22-17(24)12-27-21(26)18(13(2)3)23-20(25)16-10-7-11-28-16/h6-11,13,18H,5,12H2,1-4H3,(H,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 402.52 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 8557408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).