methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate

C16H23NO5 — CID 2104071

IUPACmethyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-16(2,3)9-14(18)17-11-8-13(21-5)12(20-4)7-10(11)15(19)22-6/h7-8H,9H2,1-6H3,(H,17,18)
InChIKeyPOQJTUXGEAXDSE-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.87
Rot. Bonds5

About methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate

methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate (PubChem CID 2104071) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate
PubChem CID2104071
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-16(2,3)9-14(18)17-11-8-13(21-5)12(20-4)7-10(11)15(19)22-6/h7-8H,9H2,1-6H3,(H,17,18)
InChIKeyPOQJTUXGEAXDSE-UHFFFAOYSA-N
XLogP2.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4,5-dimethoxy-2-[(2-methoxyacetyl)amino]benzoate
CID 2808926
methyl 2-[(2-aminoacetyl)amino]-4,5-dimethoxybenzoate;hydrochloride
CID 119265007
N-(2-chloro-4,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 18139937
methyl 2-(2,2-dimethoxypropanoylamino)-4,5-dimethoxybenzoate
CID 19849627
methyl 4,5-dimethoxy-2-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 43037508
methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate
CID 120586654
methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119677751
methyl 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-4,5-dimethoxybenzoate
CID 2120642
methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate
CID 46511325
methyl 4,5-dimethoxy-2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 8801664
methyl 4,5-dimethoxy-2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 5305505
N-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutanamide
CID 110776589

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate (CID 2104071) is methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)CC(C)(C)C.
What is the InChIKey of methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate?
The InChIKey is POQJTUXGEAXDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,3)9-14(18)17-11-8-13(21-5)12(20-4)7-10(11)15(19)22-6/h7-8H,9H2,1-6H3,(H,17,18).
What are the key properties of methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate?
methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate has a molecular weight of 309.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 2104071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).