[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

C23H27NO5 — CID 8739379

IUPAC[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C23H27NO5/c1-6-8-18-11-12-19(20(13-18)27-5)28-14-21(25)29-17(4)23(26)24-22-15(2)9-7-10-16(22)3/h6-13,17H,14H2,1-5H3,(H,24,26)/b8-6+/t17-/m0/s1
InChIKeyNARCNZPXTIUBJU-JKNJVXJCSA-N
MW397.47 g/mol
LogP4.29
Rot. Bonds8

About [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 8739379) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
PubChem CID8739379
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C23H27NO5/c1-6-8-18-11-12-19(20(13-18)27-5)28-14-21(25)29-17(4)23(26)24-22-15(2)9-7-10-16(22)3/h6-13,17H,14H2,1-5H3,(H,24,26)/b8-6+/t17-/m0/s1
InChIKeyNARCNZPXTIUBJU-JKNJVXJCSA-N
XLogP4.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 55419510
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907753
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907861
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8739360
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907856
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8741146
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8953558
1-cyanoethyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 47004295
[(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
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 7695867
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 29395277
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526101

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (CID 8739379) is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The canonical SMILES for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)c(OC)c1.
What is the InChIKey of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The InChIKey is NARCNZPXTIUBJU-JKNJVXJCSA-N. The full InChI is InChI=1S/C23H27NO5/c1-6-8-18-11-12-19(20(13-18)27-5)28-14-21(25)29-17(4)23(26)24-22-15(2)9-7-10-16(22)3/h6-13,17H,14H2,1-5H3,(H,24,26)/b8-6+/t17-/m0/s1.
What are the key properties of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 397.47 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 8739379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).