methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate

C17H23NO5 — CID 7848077

IUPACmethyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CCC(C)C)c1
InChIInChI=1S/C17H23NO5/c1-11(2)5-8-16(20)23-10-15(19)18-14-9-13(17(21)22-4)7-6-12(14)3/h6-7,9,11H,5,8,10H2,1-4H3,(H,18,19)
InChIKeyQVHGGDOFBAQVBJ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.70
Rot. Bonds7

About methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate

methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate (PubChem CID 7848077) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
PubChem CID7848077
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CCC(C)C)c1
InChIInChI=1S/C17H23NO5/c1-11(2)5-8-16(20)23-10-15(19)18-14-9-13(17(21)22-4)7-6-12(14)3/h6-7,9,11H,5,8,10H2,1-4H3,(H,18,19)
InChIKeyQVHGGDOFBAQVBJ-UHFFFAOYSA-N
XLogP2.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-3-[[2-[2-(4-propan-2-ylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 8598157
methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate
CID 8654333
methyl 2-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848385
methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7352550
methyl 3-[[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]acetyl]amino]-4-methylbenzoate
CID 42939175
methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 33240444
methyl 4-methyl-3-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806369
methyl 3-[[2-(5-fluoro-2-methylbenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 17392365
methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 9065797
methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate
CID 7963062
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-methylpentanoate
CID 7848057
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate (CID 7848077) is methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)CCC(C)C)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate?
The InChIKey is QVHGGDOFBAQVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11(2)5-8-16(20)23-10-15(19)18-14-9-13(17(21)22-4)7-6-12(14)3/h6-7,9,11H,5,8,10H2,1-4H3,(H,18,19).
What are the key properties of methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate has a molecular weight of 321.37 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate is sourced from PubChem (CID 7848077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).