[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate

C23H26N2O5S — CID 3324397

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C23H26N2O5S/c1-15(26)17-9-11-19(12-10-17)24-21(27)16(2)30-23(29)20(13-14-31-3)25-22(28)18-7-5-4-6-8-18/h4-12,16,20H,13-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyVJAPQVGPJLQTMF-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.31
Rot. Bonds10

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate (PubChem CID 3324397) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate
PubChem CID3324397
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C23H26N2O5S/c1-15(26)17-9-11-19(12-10-17)24-21(27)16(2)30-23(29)20(13-14-31-3)25-22(28)18-7-5-4-6-8-18/h4-12,16,20H,13-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyVJAPQVGPJLQTMF-UHFFFAOYSA-N
XLogP3.31
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324537
[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 41235844
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3994414
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 663754
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982727
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 59722434
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate (CID 3324397) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is VJAPQVGPJLQTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-15(26)17-9-11-19(12-10-17)24-21(27)16(2)30-23(29)20(13-14-31-3)25-22(28)18-7-5-4-6-8-18/h4-12,16,20H,13-14H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 442.54 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 3324397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).