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

C20H29NO7S — CID 7766482

IUPAC[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCC[C@H](C)N(C(=O)COC(=O)Cc1ccc(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO7S/c1-5-14(2)21(16-8-9-29(24,25)13-16)19(22)12-28-20(23)11-15-6-7-17(26-3)18(10-15)27-4/h6-7,10,14,16H,5,8-9,11-13H2,1-4H3/t14-,16-/m0/s1
InChIKeyWSVHKHWDGZLUSP-HOCLYGCPSA-N
MW427.52 g/mol
LogP1.60
Rot. Bonds9

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

[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 7766482) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID7766482
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Name[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCC[C@H](C)N(C(=O)COC(=O)Cc1ccc(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO7S/c1-5-14(2)21(16-8-9-29(24,25)13-16)19(22)12-28-20(23)11-15-6-7-17(26-3)18(10-15)27-4/h6-7,10,14,16H,5,8-9,11-13H2,1-4H3/t14-,16-/m0/s1
InChIKeyWSVHKHWDGZLUSP-HOCLYGCPSA-N
XLogP1.60
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523166
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487554
2-(4-acetyl-2-methoxyphenoxy)-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8808283
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905302
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 25480289
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726102
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853810
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7860627
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24686313
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 9199641
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7843133

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 7766482) is [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is CC[C@H](C)N(C(=O)COC(=O)Cc1ccc(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is WSVHKHWDGZLUSP-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H29NO7S/c1-5-14(2)21(16-8-9-29(24,25)13-16)19(22)12-28-20(23)11-15-6-7-17(26-3)18(10-15)27-4/h6-7,10,14,16H,5,8-9,11-13H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 427.52 g/mol, XLogP of 1.60, 9 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]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 7766482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).