[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate

C15H19NO6S — CID 7771100

IUPAC[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H19NO6S/c1-10-3-4-12(17)11(7-10)14(19)22-8-13(18)16-15(2)5-6-23(20,21)9-15/h3-4,7,17H,5-6,8-9H2,1-2H3,(H,16,18)/t15-/m0/s1
InChIKeyDSFONJLBBIYCHP-HNNXBMFYSA-N
MW341.39 g/mol
LogP0.55
Rot. Bonds4

About [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (PubChem CID 7771100) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
PubChem CID7771100
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H19NO6S/c1-10-3-4-12(17)11(7-10)14(19)22-8-13(18)16-15(2)5-6-23(20,21)9-15/h3-4,7,17H,5-6,8-9H2,1-2H3,(H,16,18)/t15-/m0/s1
InChIKeyDSFONJLBBIYCHP-HNNXBMFYSA-N
XLogP0.55
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate with MolForge

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Related Compounds

[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604101
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16527916
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate
CID 17478879
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8752923
4-methyl-2-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzamide
CID 31522879
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569084
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388071
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838135
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817472
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658054

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (CID 7771100) is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The InChIKey is DSFONJLBBIYCHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-10-3-4-12(17)11(7-10)14(19)22-8-13(18)16-15(2)5-6-23(20,21)9-15/h3-4,7,17H,5-6,8-9H2,1-2H3,(H,16,18)/t15-/m0/s1.
What are the key properties of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate has a molecular weight of 341.39 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 7771100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).