[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

C19H25NO5S — CID 6211943

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCC(C)CN(C(=O)COC(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25NO5S/c1-15(2)12-20(17-10-11-26(23,24)14-17)18(21)13-25-19(22)9-8-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3/b9-8+
InChIKeyPPZRCTBNPJSAJR-CMDGGOBGSA-N
MW379.48 g/mol
LogP1.91
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 6211943) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID6211943
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCC(C)CN(C(=O)COC(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25NO5S/c1-15(2)12-20(17-10-11-26(23,24)14-17)18(21)13-25-19(22)9-8-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3/b9-8+
InChIKeyPPZRCTBNPJSAJR-CMDGGOBGSA-N
XLogP1.91
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 6211943) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is CC(C)CN(C(=O)COC(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is PPZRCTBNPJSAJR-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-15(2)12-20(17-10-11-26(23,24)14-17)18(21)13-25-19(22)9-8-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3/b9-8+.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 379.48 g/mol, XLogP of 1.91, 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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6211943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).