[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate

C17H23NO5S — CID 8738252

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C17H23NO5S/c1-11-4-5-14(8-12(11)2)9-16(19)23-13(3)17(20)18-15-6-7-24(21,22)10-15/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,18,20)/t13-,15+/m1/s1
InChIKeyQMZVTKPDCSPUKN-HIFRSBDPSA-N
MW353.44 g/mol
LogP1.08
Rot. Bonds5

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 8738252) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
PubChem CID8738252
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C17H23NO5S/c1-11-4-5-14(8-12(11)2)9-16(19)23-13(3)17(20)18-15-6-7-24(21,22)10-15/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,18,20)/t13-,15+/m1/s1
InChIKeyQMZVTKPDCSPUKN-HIFRSBDPSA-N
XLogP1.08
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate with MolForge

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Related Compounds

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310643
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527180
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8999083
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8976989
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8976996
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 9384099
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309237
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887072
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977380
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527103
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982661
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904655

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate (CID 8738252) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)O[C@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is QMZVTKPDCSPUKN-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-11-4-5-14(8-12(11)2)9-16(19)23-13(3)17(20)18-15-6-7-24(21,22)10-15/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,18,20)/t13-,15+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 353.44 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 8738252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).