[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate

C21H23NO5S — CID 7918901

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
SMILESCN(C(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H23NO5S/c1-22(19-11-12-28(25,26)15-19)20(23)14-27-21(24)13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3/t19-/m1/s1
InChIKeyVTLXVSPEUBXJKW-LJQANCHMSA-N
MW401.48 g/mol
LogP2.08
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate (PubChem CID 7918901) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
PubChem CID7918901
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
SMILESCN(C(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H23NO5S/c1-22(19-11-12-28(25,26)15-19)20(23)14-27-21(24)13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3/t19-/m1/s1
InChIKeyVTLXVSPEUBXJKW-LJQANCHMSA-N
XLogP2.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate with MolForge

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Related Compounds

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
CID 7697884
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703857
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3587605
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984144
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 2672919
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 6600431
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593847
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169394
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455369
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7699786
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 42956409
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate (CID 7918901) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate is CN(C(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The InChIKey is VTLXVSPEUBXJKW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-22(19-11-12-28(25,26)15-19)20(23)14-27-21(24)13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3/t19-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate has a molecular weight of 401.48 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 7918901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).