methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate

C17H21NO7S — CID 8736115

IUPACmethyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)C[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H21NO7S/c1-11-3-4-13(17(21)24-2)8-14(11)18-15(19)9-25-16(20)7-12-5-6-26(22,23)10-12/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyXFMAIQKYKUVFPT-GFCCVEGCSA-N
MW383.42 g/mol
LogP1.09
Rot. Bonds6

About methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate

methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate (PubChem CID 8736115) has the molecular formula C17H21NO7S and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
PubChem CID8736115
Molecular FormulaC17H21NO7S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Namemethyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)C[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H21NO7S/c1-11-3-4-13(17(21)24-2)8-14(11)18-15(19)9-25-16(20)7-12-5-6-26(22,23)10-12/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyXFMAIQKYKUVFPT-GFCCVEGCSA-N
XLogP1.09
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 9065797
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735649
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736405
[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735355
methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7906677
N-(5-bromo-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 43806574
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735495
methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7932212
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736621
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736511
methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848077

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate (CID 8736115) is methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)C[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate?
The InChIKey is XFMAIQKYKUVFPT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21NO7S/c1-11-3-4-13(17(21)24-2)8-14(11)18-15(19)9-25-16(20)7-12-5-6-26(22,23)10-12/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate has a molecular weight of 383.42 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 8736115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).