4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid

C21H25NO5S — CID 17377726

IUPAC4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid
SMILESCC(C)OC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)CCC(=O)O
InChIInChI=1S/C21H25NO5S/c1-12(2)14-5-7-15(8-6-14)16-11-28-20(19(16)21(26)27-13(3)4)22-17(23)9-10-18(24)25/h5-8,11-13H,9-10H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyIEBSIKNEONIWTR-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.91
Rot. Bonds8

About 4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid

4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid (PubChem CID 17377726) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid
PubChem CID17377726
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid
SMILESCC(C)OC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)CCC(=O)O
InChIInChI=1S/C21H25NO5S/c1-12(2)14-5-7-15(8-6-14)16-11-28-20(19(16)21(26)27-13(3)4)22-17(23)9-10-18(24)25/h5-8,11-13H,9-10H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyIEBSIKNEONIWTR-UHFFFAOYSA-N
XLogP4.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.91
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-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377741
4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 46228706
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693369
4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 17378866
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 10479144
ethyl 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693276
(1S,6R)-6-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40559120
ethyl 4-(3,4-dimethylphenyl)-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19207437
ethyl 4-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221565

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid (CID 17377726) is 4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid is CC(C)OC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid?
The InChIKey is IEBSIKNEONIWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-12(2)14-5-7-15(8-6-14)16-11-28-20(19(16)21(26)27-13(3)4)22-17(23)9-10-18(24)25/h5-8,11-13H,9-10H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid?
4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid has a molecular weight of 403.50 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid is sourced from PubChem (CID 17377726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).