[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate

C18H25NO7S — CID 8708036

IUPAC[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C18H25NO7S/c1-4-24-14-7-6-13(10-15(14)25-5-2)17(21)26-11-16(20)19-18(3)8-9-27(22,23)12-18/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,19,20)/t18-/m0/s1
InChIKeyKKIRVEAMZYJRFE-SFHVURJKSA-N
MW399.47 g/mol
LogP1.33
Rot. Bonds8

About [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate (PubChem CID 8708036) has the molecular formula C18H25NO7S and a molecular weight of 399.47 g/mol. Its IUPAC name is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
PubChem CID8708036
Molecular FormulaC18H25NO7S
Molecular Weight399.47 g/mol
Exact Mass399.14
IUPAC Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C18H25NO7S/c1-4-24-14-7-6-13(10-15(14)25-5-2)17(21)26-11-16(20)19-18(3)8-9-27(22,23)12-18/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,19,20)/t18-/m0/s1
InChIKeyKKIRVEAMZYJRFE-SFHVURJKSA-N
XLogP1.33
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate with MolForge

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Related Compounds

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580606
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503486
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658054
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569481
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805725
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850399
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529897
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604101
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771100
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16520996
2-(2-ethoxyanilino)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 30705980

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate?
The IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate (CID 8708036) is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate.
What is the SMILES notation for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate?
The canonical SMILES for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1OCC.
What is the InChIKey of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate?
The InChIKey is KKIRVEAMZYJRFE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25NO7S/c1-4-24-14-7-6-13(10-15(14)25-5-2)17(21)26-11-16(20)19-18(3)8-9-27(22,23)12-18/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,19,20)/t18-/m0/s1.
What are the key properties of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate?
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate has a molecular weight of 399.47 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 8708036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).