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

C23H27NO5S — CID 4885154

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate
SMILESCC(C)CN(C(=O)COC(=O)c1ccc(-c2ccccc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H27NO5S/c1-17(2)14-24(21-12-13-30(27,28)16-21)22(25)15-29-23(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3
InChIKeyQBDJJVYKISWKRH-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.18
Rot. Bonds7

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

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate (PubChem CID 4885154) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate
PubChem CID4885154
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate
SMILESCC(C)CN(C(=O)COC(=O)c1ccc(-c2ccccc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H27NO5S/c1-17(2)14-24(21-12-13-30(27,28)16-21)22(25)15-29-23(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3
InChIKeyQBDJJVYKISWKRH-UHFFFAOYSA-N
XLogP3.18
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate (CID 4885154) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate is CC(C)CN(C(=O)COC(=O)c1ccc(-c2ccccc2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate?
The InChIKey is QBDJJVYKISWKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-17(2)14-24(21-12-13-30(27,28)16-21)22(25)15-29-23(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate has a molecular weight of 429.54 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-phenylbenzoate is sourced from PubChem (CID 4885154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).