[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

C22H25NO5S — CID 8570061

IUPAC[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCCOc1ccc(NC(=O)[C@H](C)OC(=O)CCC(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C22H25NO5S/c1-4-27-18-9-7-17(8-10-18)23-22(26)15(2)28-21(25)14-13-20(24)16-5-11-19(29-3)12-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyAQPKOGSOMUQSGV-HNNXBMFYSA-N
MW415.51 g/mol
LogP4.34
Rot. Bonds10

About [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (PubChem CID 8570061) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
PubChem CID8570061
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCCOc1ccc(NC(=O)[C@H](C)OC(=O)CCC(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C22H25NO5S/c1-4-27-18-9-7-17(8-10-18)23-22(26)15(2)28-21(25)14-13-20(24)16-5-11-19(29-3)12-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyAQPKOGSOMUQSGV-HNNXBMFYSA-N
XLogP4.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189737
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750903
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418156
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133115
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 8570202
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 8742945
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 8570166
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 7132411
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521332
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 29433528
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384492

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (CID 8570061) is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is CCOc1ccc(NC(=O)[C@H](C)OC(=O)CCC(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The InChIKey is AQPKOGSOMUQSGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-4-27-18-9-7-17(8-10-18)23-22(26)15(2)28-21(25)14-13-20(24)16-5-11-19(29-3)12-6-16/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate has a molecular weight of 415.51 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is sourced from PubChem (CID 8570061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).