[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C20H29NO6S — CID 8013845

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCCN(C(=O)COC(=O)COc1ccc(C(C)C)c(C)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO6S/c1-5-21(16-8-9-28(24,25)13-16)19(22)11-27-20(23)12-26-17-6-7-18(14(2)3)15(4)10-17/h6-7,10,14,16H,5,8-9,11-13H2,1-4H3/t16-/m0/s1
InChIKeyVYOQHOZSQVCVPL-INIZCTEOSA-N
MW411.52 g/mol
LogP2.08
Rot. Bonds8

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 8013845) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID8013845
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCCN(C(=O)COC(=O)COc1ccc(C(C)C)c(C)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO6S/c1-5-21(16-8-9-28(24,25)13-16)19(22)11-27-20(23)12-26-17-6-7-18(14(2)3)15(4)10-17/h6-7,10,14,16H,5,8-9,11-13H2,1-4H3/t16-/m0/s1
InChIKeyVYOQHOZSQVCVPL-INIZCTEOSA-N
XLogP2.08
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 46793931
N-(1,1-dioxothiolan-3-yl)-2-(3-methyl-4-propan-2-ylphenoxy)-N-propylacetamide
CID 78767804
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55304815
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 55318334
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 29319556
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598191
[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-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905302
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795743

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 8013845) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is CCN(C(=O)COC(=O)COc1ccc(C(C)C)c(C)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is VYOQHOZSQVCVPL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-5-21(16-8-9-28(24,25)13-16)19(22)11-27-20(23)12-26-17-6-7-18(14(2)3)15(4)10-17/h6-7,10,14,16H,5,8-9,11-13H2,1-4H3/t16-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 411.52 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 8013845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).