5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid

C22H27NO5S — CID 17377753

IUPAC5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO5S/c1-13-18(14-9-11-15(12-10-14)22(2,3)4)19(21(27)28-5)20(29-13)23-16(24)7-6-8-17(25)26/h9-12H,6-8H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyJASAPVDSVRWXRV-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.00
Rot. Bonds7

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

5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid (PubChem CID 17377753) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
PubChem CID17377753
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO5S/c1-13-18(14-9-11-15(12-10-14)22(2,3)4)19(21(27)28-5)20(29-13)23-16(24)7-6-8-17(25)26/h9-12H,6-8H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyJASAPVDSVRWXRV-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

4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 1020887
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
5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377755
5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 3512503
methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19229365
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19229219
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19211053

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid (CID 17377753) is 5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid is COC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is JASAPVDSVRWXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-13-18(14-9-11-15(12-10-14)22(2,3)4)19(21(27)28-5)20(29-13)23-16(24)7-6-8-17(25)26/h9-12H,6-8H2,1-5H3,(H,23,24)(H,25,26).
What are the key properties of 5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic 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 5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 17377753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).