[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C20H22N2O5S — CID 7523958

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CCC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C20H22N2O5S/c1-12-4-10-18(28-12)17(24)9-11-19(25)27-13(2)20(26)22-16-7-5-15(6-8-16)21-14(3)23/h4-8,10,13H,9,11H2,1-3H3,(H,21,23)(H,22,26)/t13-/m0/s1
InChIKeyLYUHMVLMHYNXEL-ZDUSSCGKSA-N
MW402.47 g/mol
LogP3.55
Rot. Bonds8

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 7523958) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID7523958
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CCC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C20H22N2O5S/c1-12-4-10-18(28-12)17(24)9-11-19(25)27-13(2)20(26)22-16-7-5-15(6-8-16)21-14(3)23/h4-8,10,13H,9,11H2,1-3H3,(H,21,23)(H,22,26)/t13-/m0/s1
InChIKeyLYUHMVLMHYNXEL-ZDUSSCGKSA-N
XLogP3.55
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 42918457
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523971
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524425
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8940488
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524490
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8940525
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799576
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524439
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399958
(1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367802
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502856
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367799

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 7523958) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CCC(=O)c2ccc(C)s2)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is LYUHMVLMHYNXEL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-12-4-10-18(28-12)17(24)9-11-19(25)27-13(2)20(26)22-16-7-5-15(6-8-16)21-14(3)23/h4-8,10,13H,9,11H2,1-3H3,(H,21,23)(H,22,26)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 402.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7523958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).