[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate

C16H18ClNO6S — CID 8579632

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18ClNO6S/c17-12-3-1-11(2-4-12)14(19)5-6-16(21)24-9-15(20)18-13-7-8-25(22,23)10-13/h1-4,13H,5-10H2,(H,18,20)/t13-/m1/s1
InChIKeySNKLZRFYVIAHMA-CYBMUJFWSA-N
MW387.84 g/mol
LogP1.15
Rot. Bonds7

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 8579632) has the molecular formula C16H18ClNO6S and a molecular weight of 387.84 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID8579632
Molecular FormulaC16H18ClNO6S
Molecular Weight387.84 g/mol
Exact Mass387.05
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18ClNO6S/c17-12-3-1-11(2-4-12)14(19)5-6-16(21)24-9-15(20)18-13-7-8-25(22,23)10-13/h1-4,13H,5-10H2,(H,18,20)/t13-/m1/s1
InChIKeySNKLZRFYVIAHMA-CYBMUJFWSA-N
XLogP1.15
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate 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-oxo-4-(4-propylphenyl)butanoate
CID 7227113
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 4830946
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579597
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 7868608
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843532
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133279
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803774
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 3992284
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
[2-(cyclopropylamino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827370

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 8579632) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is SNKLZRFYVIAHMA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18ClNO6S/c17-12-3-1-11(2-4-12)14(19)5-6-16(21)24-9-15(20)18-13-7-8-25(22,23)10-13/h1-4,13H,5-10H2,(H,18,20)/t13-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 387.84 g/mol, XLogP of 1.15, 7 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-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 8579632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).