[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate

C22H26N2O5S — CID 46601070

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1)c1cccs1
InChIInChI=1S/C22H26N2O5S/c1-14(2)11-21(27)24-17-8-6-16(7-9-17)19(26)13-29-22(28)12-18(23-15(3)25)20-5-4-10-30-20/h4-10,14,18H,11-13H2,1-3H3,(H,23,25)(H,24,27)
InChIKeySBILQADYFCKGQX-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.73
Rot. Bonds10

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate (PubChem CID 46601070) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
PubChem CID46601070
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1)c1cccs1
InChIInChI=1S/C22H26N2O5S/c1-14(2)11-21(27)24-17-8-6-16(7-9-17)19(26)13-29-22(28)12-18(23-15(3)25)20-5-4-10-30-20/h4-10,14,18H,11-13H2,1-3H3,(H,23,25)(H,24,27)
InChIKeySBILQADYFCKGQX-UHFFFAOYSA-N
XLogP3.73
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-acetamido-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-thiophen-2-ylpropanamide
CID 55573033
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46508205
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 55508832
3-acetamido-N-(4-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 46697558
propan-2-yl 3-acetamido-3-thiophen-2-ylpropanoate
CID 112723428
3-acetamido-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-thiophen-2-ylpropanamide
CID 46593487
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983066
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46695161
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46695206
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662292
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571920

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate (CID 46601070) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate is CC(=O)NC(CC(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1)c1cccs1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The InChIKey is SBILQADYFCKGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-14(2)11-21(27)24-17-8-6-16(7-9-17)19(26)13-29-22(28)12-18(23-15(3)25)20-5-4-10-30-20/h4-10,14,18H,11-13H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate has a molecular weight of 430.53 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46601070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).