[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C20H23NO5S — CID 7399903

IUPAC[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCOc1ccccc1NC(=O)[C@@H](C)OC(=O)CCC(=O)c1cc(C)sc1C
InChIInChI=1S/C20H23NO5S/c1-12-11-15(14(3)27-12)17(22)9-10-19(23)26-13(2)20(24)21-16-7-5-6-8-18(16)25-4/h5-8,11,13H,9-10H2,1-4H3,(H,21,24)/t13-/m1/s1
InChIKeyKHSPOYSVJQVOIZ-CYBMUJFWSA-N
MW389.47 g/mol
LogP3.91
Rot. Bonds8

About [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 7399903) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID7399903
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCOc1ccccc1NC(=O)[C@@H](C)OC(=O)CCC(=O)c1cc(C)sc1C
InChIInChI=1S/C20H23NO5S/c1-12-11-15(14(3)27-12)17(22)9-10-19(23)26-13(2)20(24)21-16-7-5-6-8-18(16)25-4/h5-8,11,13H,9-10H2,1-4H3,(H,21,24)/t13-/m1/s1
InChIKeyKHSPOYSVJQVOIZ-CYBMUJFWSA-N
XLogP3.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399958
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8741178
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8741151
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399935
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801059
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 46618877
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400010
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383000
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265946
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42969391
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212587

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 7399903) is [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is COc1ccccc1NC(=O)[C@@H](C)OC(=O)CCC(=O)c1cc(C)sc1C.
What is the InChIKey of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is KHSPOYSVJQVOIZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-12-11-15(14(3)27-12)17(22)9-10-19(23)26-13(2)20(24)21-16-7-5-6-8-18(16)25-4/h5-8,11,13H,9-10H2,1-4H3,(H,21,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 389.47 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 7399903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).