[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

C21H23NO5S — CID 8736243

IUPAC[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESC[C@@H](OC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C21H23NO5S/c1-15(27-20(23)13-16-11-12-28(25,26)14-16)21(24)22-19-10-6-5-9-18(19)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,22,24)/t15-,16-/m1/s1
InChIKeyYFFUAVLEODXAEZ-HZPDHXFCSA-N
MW401.48 g/mol
LogP3.05
Rot. Bonds6

About [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8736243) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8736243
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESC[C@@H](OC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C21H23NO5S/c1-15(27-20(23)13-16-11-12-28(25,26)14-16)21(24)22-19-10-6-5-9-18(19)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,22,24)/t15-,16-/m1/s1
InChIKeyYFFUAVLEODXAEZ-HZPDHXFCSA-N
XLogP3.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate with MolForge

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Related Compounds

[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55425725
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736776
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736418
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352139
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-phenoxyacetate
CID 7980293
[1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate
CID 42900719
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736229
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-benzamidobutanoate
CID 46819587
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 9134802
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 40795048
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-phenoxypropanoate
CID 7841449
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736086

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 8736243) is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is C[C@@H](OC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is YFFUAVLEODXAEZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15(27-20(23)13-16-11-12-28(25,26)14-16)21(24)22-19-10-6-5-9-18(19)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,22,24)/t15-,16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 401.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8736243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).