methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate

C15H21NO5 — CID 46511325

IUPACmethyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate
SMILESCCC(C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC
InChIInChI=1S/C15H21NO5/c1-6-9(2)14(17)16-11-8-13(20-4)12(19-3)7-10(11)15(18)21-5/h7-9H,6H2,1-5H3,(H,16,17)
InChIKeyKMSRBSHMNKAAGG-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.47
Rot. Bonds6

About methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate

methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate (PubChem CID 46511325) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate
PubChem CID46511325
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namemethyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate
SMILESCCC(C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC
InChIInChI=1S/C15H21NO5/c1-6-9(2)14(17)16-11-8-13(20-4)12(19-3)7-10(11)15(18)21-5/h7-9H,6H2,1-5H3,(H,16,17)
InChIKeyKMSRBSHMNKAAGG-UHFFFAOYSA-N
XLogP2.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 2221824
N-(2-amino-4,5-dimethoxyphenyl)-2-methylbutanamide
CID 43549148
methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate
CID 132668747
methyl 4,5-dimethoxy-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate
CID 2827389
methyl 4,5-dimethoxy-2-[(2-methoxyacetyl)amino]benzoate
CID 2808926
methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate
CID 28631989
methyl 2-[(2-aminoacetyl)amino]-4,5-dimethoxybenzoate;hydrochloride
CID 119265007
2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide
CID 119307644
4,5-dimethoxy-N,N-dimethyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzamide
CID 119719067
methyl 2-[2-(4-fluorophenoxy)propanoylamino]-4,5-dimethoxybenzoate
CID 18084077
methyl 4,5-dimethoxy-2-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate
CID 132763636
N-(2-acetyl-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 70092647

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate (CID 46511325) is methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate is CCC(C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC.
What is the InChIKey of methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate?
The InChIKey is KMSRBSHMNKAAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-6-9(2)14(17)16-11-8-13(20-4)12(19-3)7-10(11)15(18)21-5/h7-9H,6H2,1-5H3,(H,16,17).
What are the key properties of methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate?
methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate has a molecular weight of 295.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate is sourced from PubChem (CID 46511325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).