[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate

C19H24N2O6S — CID 7843133

IUPAC[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESCC[C@H](C)N(C(=O)COC(=O)COc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N2O6S/c1-3-14(2)21(16-8-9-28(24,25)13-16)18(22)11-27-19(23)12-26-17-6-4-15(10-20)5-7-17/h4-7,14,16H,3,8-9,11-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyFFKLCQJHQMTJKW-GOEBONIOSA-N
MW408.48 g/mol
LogP1.29
Rot. Bonds8

About [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate

[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate (PubChem CID 7843133) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
PubChem CID7843133
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
SMILESCC[C@H](C)N(C(=O)COC(=O)COc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N2O6S/c1-3-14(2)21(16-8-9-28(24,25)13-16)18(22)11-27-19(23)12-26-17-6-4-15(10-20)5-7-17/h4-7,14,16H,3,8-9,11-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyFFKLCQJHQMTJKW-GOEBONIOSA-N
XLogP1.29
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41437035
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905302
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9276171
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 16533866
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853810
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7702527
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24686313
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16540662
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983820
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598191
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842944

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate (CID 7843133) is [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate is CC[C@H](C)N(C(=O)COC(=O)COc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
The InChIKey is FFKLCQJHQMTJKW-GOEBONIOSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-3-14(2)21(16-8-9-28(24,25)13-16)18(22)11-27-19(23)12-26-17-6-4-15(10-20)5-7-17/h4-7,14,16H,3,8-9,11-13H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate?
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate has a molecular weight of 408.48 g/mol, XLogP of 1.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 7843133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).