[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate

C22H31NO7S — CID 55306652

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H31NO7S/c1-4-29-19-7-5-17(6-8-19)20(24)9-10-22(26)30-14-21(25)23(13-16(2)3)18-11-12-31(27,28)15-18/h5-8,16,18H,4,9-15H2,1-3H3
InChIKeyFZSBMDVQPIRODI-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.26
Rot. Bonds11

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate (PubChem CID 55306652) has the molecular formula C22H31NO7S and a molecular weight of 453.56 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
PubChem CID55306652
Molecular FormulaC22H31NO7S
Molecular Weight453.56 g/mol
Exact Mass453.18
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H31NO7S/c1-4-29-19-7-5-17(6-8-19)20(24)9-10-22(26)30-14-21(25)23(13-16(2)3)18-11-12-31(27,28)15-18/h5-8,16,18H,4,9-15H2,1-3H3
InChIKeyFZSBMDVQPIRODI-UHFFFAOYSA-N
XLogP2.26
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 55318334
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 29319556
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55420678
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 55530189
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[2-(4-ethoxyphenyl)-2-oxoethyl]acetamide
CID 102566256
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 8683130
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706091
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4527985
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate (CID 55306652) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate is CCOc1ccc(C(=O)CCC(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The InChIKey is FZSBMDVQPIRODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO7S/c1-4-29-19-7-5-17(6-8-19)20(24)9-10-22(26)30-14-21(25)23(13-16(2)3)18-11-12-31(27,28)15-18/h5-8,16,18H,4,9-15H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate has a molecular weight of 453.56 g/mol, XLogP of 2.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 55306652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).