[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate

C22H26N2O7S — CID 55316561

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESCCN(C(=O)COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N2O7S/c1-2-24(17-10-12-32(28,29)15-17)20(25)14-31-22(27)18(13-16-7-4-3-5-8-16)23-21(26)19-9-6-11-30-19/h3-9,11,17-18H,2,10,12-15H2,1H3,(H,23,26)
InChIKeyVARKJAIKGPDUGD-UHFFFAOYSA-N
MW462.52 g/mol
LogP1.20
Rot. Bonds9

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 55316561) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID55316561
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESCCN(C(=O)COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N2O7S/c1-2-24(17-10-12-32(28,29)15-17)20(25)14-31-22(27)18(13-16-7-4-3-5-8-16)23-21(26)19-9-6-11-30-19/h3-9,11,17-18H,2,10,12-15H2,1H3,(H,23,26)
InChIKeyVARKJAIKGPDUGD-UHFFFAOYSA-N
XLogP1.20
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55926331
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506452
N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51472064
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567017
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936862
[2-oxo-2-(propylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567045
N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide
CID 40919641
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
ethyl (2R)-2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoate
CID 94645730
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-3-phenylpropanoate
CID 47071341
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate (CID 55316561) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate is CCN(C(=O)COC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is VARKJAIKGPDUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-2-24(17-10-12-32(28,29)15-17)20(25)14-31-22(27)18(13-16-7-4-3-5-8-16)23-21(26)19-9-6-11-30-19/h3-9,11,17-18H,2,10,12-15H2,1H3,(H,23,26).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 462.52 g/mol, XLogP of 1.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 55316561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).