methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate

C21H33NO5 — CID 100760715

IUPACmethyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate
SMILESCCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1
InChIInChI=1S/C21H33NO5/c1-7-9-12-21(5,27-8-2)20(24)22-16-10-11-18(26-14-15(3)4)17(13-16)19(23)25-6/h10-11,13,15H,7-9,12,14H2,1-6H3,(H,22,24)/t21-/m1/s1
InChIKeyPJASZPSJGAXDAB-OAQYLSRUSA-N
MW379.50 g/mol
LogP4.43
Rot. Bonds11

About methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate

methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate (PubChem CID 100760715) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate
PubChem CID100760715
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Namemethyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate
SMILESCCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1
InChIInChI=1S/C21H33NO5/c1-7-9-12-21(5,27-8-2)20(24)22-16-10-11-18(26-14-15(3)4)17(13-16)19(23)25-6/h10-11,13,15H,7-9,12,14H2,1-6H3,(H,22,24)/t21-/m1/s1
InChIKeyPJASZPSJGAXDAB-OAQYLSRUSA-N
XLogP4.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661
ethyl 5-[(2-ethoxy-2-methylheptanoyl)amino]-2-(2-methylpropoxy)benzoate
CID 133203902
methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate
CID 100766289
methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
CID 133230017
methyl 2-(2-methylpropoxy)-5-[[(2R)-2-methyl-2-propoxypentanoyl]amino]benzoate
CID 100764936
methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate
CID 133205347
methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate
CID 100765782
methyl 2-butan-2-yloxy-5-[(2-ethoxy-2-methylheptanoyl)amino]benzoate
CID 133203893
ethyl 5-[[(2S)-2-ethoxy-2-methylbutanoyl]amino]-2-(2-methylpropoxy)benzoate
CID 100759028
methyl 5-[(2-ethoxy-2-methylpentanoyl)amino]-2-propoxybenzoate
CID 133230051
methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate
CID 133204105
ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate
CID 100760105

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate?
The IUPAC name of methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate (CID 100760715) is methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate.
What is the SMILES notation for methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate?
The canonical SMILES for methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate is CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate?
The InChIKey is PJASZPSJGAXDAB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H33NO5/c1-7-9-12-21(5,27-8-2)20(24)22-16-10-11-18(26-14-15(3)4)17(13-16)19(23)25-6/h10-11,13,15H,7-9,12,14H2,1-6H3,(H,22,24)/t21-/m1/s1.
What are the key properties of methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate?
methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate has a molecular weight of 379.50 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]-2-(2-methylpropoxy)benzoate is sourced from PubChem (CID 100760715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).