methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate

C15H22N2O6 — CID 120586654

IUPACmethyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CC(CN)OC
InChIInChI=1S/C15H22N2O6/c1-20-9(8-16)5-14(18)17-11-7-13(22-3)12(21-2)6-10(11)15(19)23-4/h6-7,9H,5,8,16H2,1-4H3,(H,17,18)
InChIKeyDXKUCQGFKYNABB-UHFFFAOYSA-N
MW326.35 g/mol
LogP0.79
Rot. Bonds8

About methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate

methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate (PubChem CID 120586654) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate
PubChem CID120586654
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Namemethyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CC(CN)OC
InChIInChI=1S/C15H22N2O6/c1-20-9(8-16)5-14(18)17-11-7-13(22-3)12(21-2)6-10(11)15(19)23-4/h6-7,9H,5,8,16H2,1-4H3,(H,17,18)
InChIKeyDXKUCQGFKYNABB-UHFFFAOYSA-N
XLogP0.79
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-3-methoxy-N-(2,4,5-trimethoxyphenyl)butanamide
CID 120593617
methyl 2-[(2-aminoacetyl)amino]-4,5-dimethoxybenzoate;hydrochloride
CID 119265007
4-amino-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-methoxybutanamide
CID 120588220
4-amino-N-(4-chloro-2,5-dimethoxyphenyl)-3-methoxybutanamide;hydrochloride
CID 120586930
methyl 4,5-dimethoxy-2-[(2-methoxyacetyl)amino]benzoate
CID 2808926
methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate
CID 2104071
methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119677751
4-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-methoxybutanamide;hydrochloride
CID 120586582
methyl 4,5-dimethoxy-2-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 43037508
methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate
CID 46511325
4-amino-3-methoxy-N-(2,4,5-trifluorophenyl)butanamide;hydrochloride
CID 120588070
methyl 2-[(4-amino-3-methoxybutanoyl)amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 120595061

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate (CID 120586654) is methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)CC(CN)OC.
What is the InChIKey of methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate?
The InChIKey is DXKUCQGFKYNABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-20-9(8-16)5-14(18)17-11-7-13(22-3)12(21-2)6-10(11)15(19)23-4/h6-7,9H,5,8,16H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate?
methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate has a molecular weight of 326.35 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 120586654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).