4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid

C22H27NO5S — CID 1020887

IUPAC4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO5S/c1-6-28-21(27)19-18(14-7-9-15(10-8-14)22(3,4)5)13(2)29-20(19)23-16(24)11-12-17(25)26/h7-10H,6,11-12H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyWOTVOXOQEDYVLF-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.00
Rot. Bonds7

About 4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid

4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid (PubChem CID 1020887) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
PubChem CID1020887
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO5S/c1-6-28-21(27)19-18(14-7-9-15(10-8-14)22(3,4)5)13(2)29-20(19)23-16(24)11-12-17(25)26/h7-10H,6,11-12H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyWOTVOXOQEDYVLF-UHFFFAOYSA-N
XLogP5.00
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377753
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
(1R,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98299701
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228172
methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate
CID 19228173
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 5-methyl-4-phenyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221557
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[3-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 97095603
ethyl 2-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]propanoylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 71905513
methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19229365

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid (CID 1020887) is 4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid is CCOC(=O)c1c(NC(=O)CCC(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is WOTVOXOQEDYVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-6-28-21(27)19-18(14-7-9-15(10-8-14)22(3,4)5)13(2)29-20(19)23-16(24)11-12-17(25)26/h7-10H,6,11-12H2,1-5H3,(H,23,24)(H,25,26).
What are the key properties of 4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid?
4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 417.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 1020887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).