[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate

C19H25NO6S — CID 7227113

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25NO6S/c1-2-3-14-4-6-15(7-5-14)17(21)8-9-19(23)26-12-18(22)20-16-10-11-27(24,25)13-16/h4-7,16H,2-3,8-13H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyZFEXSEFSWSYKOA-MRXNPFEDSA-N
MW395.48 g/mol
LogP1.45
Rot. Bonds9

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate (PubChem CID 7227113) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
PubChem CID7227113
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H25NO6S/c1-2-3-14-4-6-15(7-5-14)17(21)8-9-19(23)26-12-18(22)20-16-10-11-27(24,25)13-16/h4-7,16H,2-3,8-13H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyZFEXSEFSWSYKOA-MRXNPFEDSA-N
XLogP1.45
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306071
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579632
N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 51240360
N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 52517818
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731267
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871037
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703857
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone
CID 43227373
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 3992284

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate (CID 7227113) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate is CCCc1ccc(C(=O)CCC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate?
The InChIKey is ZFEXSEFSWSYKOA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-2-3-14-4-6-15(7-5-14)17(21)8-9-19(23)26-12-18(22)20-16-10-11-27(24,25)13-16/h4-7,16H,2-3,8-13H2,1H3,(H,20,22)/t16-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate has a molecular weight of 395.48 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate is sourced from PubChem (CID 7227113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).