4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid

C20H23NO5S — CID 17377741

IUPAC4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid
SMILESCCc1ccc(-c2csc(NC(=O)CCC(=O)O)c2C(=O)OC(C)C)cc1
InChIInChI=1S/C20H23NO5S/c1-4-13-5-7-14(8-6-13)15-11-27-19(18(15)20(25)26-12(2)3)21-16(22)9-10-17(23)24/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyFUERLPCFZOZGFW-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.35
Rot. Bonds8

About 4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid

4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid (PubChem CID 17377741) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid
PubChem CID17377741
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid
SMILESCCc1ccc(-c2csc(NC(=O)CCC(=O)O)c2C(=O)OC(C)C)cc1
InChIInChI=1S/C20H23NO5S/c1-4-13-5-7-14(8-6-13)15-11-27-19(18(15)20(25)26-12(2)3)21-16(22)9-10-17(23)24/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyFUERLPCFZOZGFW-UHFFFAOYSA-N
XLogP4.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.35
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-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid
CID 17377726
4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 46228706
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
methyl 4-(4-chlorophenyl)-2-[4-(4-ethylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2241912
ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693110
4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 17378866

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid (CID 17377741) is 4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid is CCc1ccc(-c2csc(NC(=O)CCC(=O)O)c2C(=O)OC(C)C)cc1.
What is the InChIKey of 4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is FUERLPCFZOZGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-4-13-5-7-14(8-6-13)15-11-27-19(18(15)20(25)26-12(2)3)21-16(22)9-10-17(23)24/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid?
4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 389.47 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 17377741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).