2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid

C18H26N2O6 — CID 119358791

IUPAC2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid
SMILESCOc1cc(NC(=O)C(C)(C)C)c(C(=O)N(C)C(C)C(=O)O)cc1OC
InChIInChI=1S/C18H26N2O6/c1-10(16(22)23)20(5)15(21)11-8-13(25-6)14(26-7)9-12(11)19-17(24)18(2,3)4/h8-10H,1-7H3,(H,19,24)(H,22,23)
InChIKeyMIGDFLXKSORRJQ-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.23
Rot. Bonds6

About 2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid

2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid (PubChem CID 119358791) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid
PubChem CID119358791
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid
SMILESCOc1cc(NC(=O)C(C)(C)C)c(C(=O)N(C)C(C)C(=O)O)cc1OC
InChIInChI=1S/C18H26N2O6/c1-10(16(22)23)20(5)15(21)11-8-13(25-6)14(26-7)9-12(11)19-17(24)18(2,3)4/h8-10H,1-7H3,(H,19,24)(H,22,23)
InChIKeyMIGDFLXKSORRJQ-UHFFFAOYSA-N
XLogP2.23
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]amino]propanoic acid
CID 119943103
2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 6926632
N-(2-amino-2-methylpropyl)-2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzamide
CID 119630528
4,5-dimethoxy-N,N-dimethyl-2-(4-methylpentanoylamino)benzamide
CID 32511429
4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid
CID 28737773
methyl 2-(2,2-dimethoxypropanoylamino)-4,5-dimethoxybenzoate
CID 19849627
2-(2,2-dimethylpropanoylamino)-4,5-dimethoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119454167
(3S,4S)-1-[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112629
2-(2,2-dimethylpropanoylamino)-4,5-bis(2-methoxyethoxy)benzoic acid
CID 141326742
4,5-dimethoxy-N,N-dimethyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzamide
CID 119719067
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 27724694
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 27724693

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid (CID 119358791) is 2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid is COc1cc(NC(=O)C(C)(C)C)c(C(=O)N(C)C(C)C(=O)O)cc1OC.
What is the InChIKey of 2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid?
The InChIKey is MIGDFLXKSORRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-10(16(22)23)20(5)15(21)11-8-13(25-6)14(26-7)9-12(11)19-17(24)18(2,3)4/h8-10H,1-7H3,(H,19,24)(H,22,23).
What are the key properties of 2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid?
2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid has a molecular weight of 366.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119358791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).