[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate

C22H26N2O4S — CID 7191259

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C22H26N2O4S/c1-15-9-10-16(2)19(13-15)23-20(25)14-28-22(27)18(11-12-29-3)24-21(26)17-7-5-4-6-8-17/h4-10,13,18H,11-12,14H2,1-3H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyKJVIMKIFRWFYHU-SFHVURJKSA-N
MW414.53 g/mol
LogP3.34
Rot. Bonds9

About [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate

[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 7191259) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID7191259
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C22H26N2O4S/c1-15-9-10-16(2)19(13-15)23-20(25)14-28-22(27)18(11-12-29-3)24-21(26)17-7-5-4-6-8-17/h4-10,13,18H,11-12,14H2,1-3H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyKJVIMKIFRWFYHU-SFHVURJKSA-N
XLogP3.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7028412
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
[2-(butan-2-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 42903335
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate (CID 7191259) is [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is KJVIMKIFRWFYHU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-15-9-10-16(2)19(13-15)23-20(25)14-28-22(27)18(11-12-29-3)24-21(26)17-7-5-4-6-8-17/h4-10,13,18H,11-12,14H2,1-3H3,(H,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 414.53 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 7191259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).