[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium

C17H23N2O7S+ — CID 2560318

IUPAC[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium
SMILESCOC(=O)c1cc(NC(=O)C[NH+](C)[C@@H]2CCS(=O)(=O)C2)cc(C(=O)OC)c1
InChIInChI=1S/C17H22N2O7S/c1-19(14-4-5-27(23,24)10-14)9-15(20)18-13-7-11(16(21)25-2)6-12(8-13)17(22)26-3/h6-8,14H,4-5,9-10H2,1-3H3,(H,18,20)/p+1/t14-/m1/s1
InChIKeyAXBZUHPGEWCKFC-CQSZACIVSA-O
MW399.45 g/mol
LogP-1.10
Rot. Bonds6

About [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium

[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium (PubChem CID 2560318) has the molecular formula C17H23N2O7S+ and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium.

Molecular Properties

Compound Name[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium
PubChem CID2560318
Molecular FormulaC17H23N2O7S+
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium
SMILESCOC(=O)c1cc(NC(=O)C[NH+](C)[C@@H]2CCS(=O)(=O)C2)cc(C(=O)OC)c1
InChIInChI=1S/C17H22N2O7S/c1-19(14-4-5-27(23,24)10-14)9-15(20)18-13-7-11(16(21)25-2)6-12(8-13)17(22)26-3/h6-8,14H,4-5,9-10H2,1-3H3,(H,18,20)/p+1/t14-/m1/s1
InChIKeyAXBZUHPGEWCKFC-CQSZACIVSA-O
XLogP-1.10
TPSA120.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium with MolForge

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Related Compounds

[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 7998116
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium
CID 9103103
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium
CID 2368083
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
CID 61254635
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 18292355
methyl 3-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
CID 109028775
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium?
The IUPAC name of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium (CID 2560318) is [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium.
What is the SMILES notation for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium?
The canonical SMILES for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium is COC(=O)c1cc(NC(=O)C[NH+](C)[C@@H]2CCS(=O)(=O)C2)cc(C(=O)OC)c1.
What is the InChIKey of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium?
The InChIKey is AXBZUHPGEWCKFC-CQSZACIVSA-O. The full InChI is InChI=1S/C17H22N2O7S/c1-19(14-4-5-27(23,24)10-14)9-15(20)18-13-7-11(16(21)25-2)6-12(8-13)17(22)26-3/h6-8,14H,4-5,9-10H2,1-3H3,(H,18,20)/p+1/t14-/m1/s1.
What are the key properties of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium?
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium has a molecular weight of 399.45 g/mol, XLogP of -1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3R)-1,1-dioxothiolan-3-yl]-methylazanium is sourced from PubChem (CID 2560318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).