[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

C18H23NO7S — CID 7907801

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C18H23NO7S/c1-3-4-13-5-6-15(16(9-13)24-2)25-11-18(21)26-10-17(20)19-14-7-8-27(22,23)12-14/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,19,20)/b4-3+/t14-/m0/s1
InChIKeyLUFLHFZFHKIMHC-XGACYXMMSA-N
MW397.45 g/mol
LogP0.95
Rot. Bonds8

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 7907801) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
PubChem CID7907801
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C18H23NO7S/c1-3-4-13-5-6-15(16(9-13)24-2)25-11-18(21)26-10-17(20)19-14-7-8-27(22,23)12-14/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,19,20)/b4-3+/t14-/m0/s1
InChIKeyLUFLHFZFHKIMHC-XGACYXMMSA-N
XLogP0.95
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8739340
N-cyclopropyl-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 7973430
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8879951
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501110
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]oxyacetamide
CID 7663377
ethyl 4-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]piperidine-1-carboxylate
CID 46798927
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8527680
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907755
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4598622
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8527748
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667196
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 18133926

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (CID 7907801) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1ccc(OCC(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c(OC)c1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The InChIKey is LUFLHFZFHKIMHC-XGACYXMMSA-N. The full InChI is InChI=1S/C18H23NO7S/c1-3-4-13-5-6-15(16(9-13)24-2)25-11-18(21)26-10-17(20)19-14-7-8-27(22,23)12-14/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,19,20)/b4-3+/t14-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 397.45 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 7907801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).