2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid

C17H25NO6 — CID 119209294

IUPAC2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid
SMILESCCOc1cc(C(=O)N(C)C(C)C(=O)O)cc(OCC)c1OCC
InChIInChI=1S/C17H25NO6/c1-6-22-13-9-12(16(19)18(5)11(4)17(20)21)10-14(23-7-2)15(13)24-8-3/h9-11H,6-8H2,1-5H3,(H,20,21)
InChIKeyGQGXGCMUBJDUTN-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.43
Rot. Bonds9

About 2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid

2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid (PubChem CID 119209294) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid
PubChem CID119209294
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid
SMILESCCOc1cc(C(=O)N(C)C(C)C(=O)O)cc(OCC)c1OCC
InChIInChI=1S/C17H25NO6/c1-6-22-13-9-12(16(19)18(5)11(4)17(20)21)10-14(23-7-2)15(13)24-8-3/h9-11H,6-8H2,1-5H3,(H,20,21)
InChIKeyGQGXGCMUBJDUTN-UHFFFAOYSA-N
XLogP2.43
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid
CID 119208643
(2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid
CID 100641368
N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide
CID 876684
2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid
CID 55096580
2-[[2-[(4-ethoxybenzoyl)amino]acetyl]-methylamino]propanoic acid
CID 120520387
2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid
CID 119209283
N-(3-amino-2,2-dimethylpropyl)-3,4,5-triethoxy-N-methylbenzamide
CID 119653583
N-[2-(dimethylamino)ethyl]-3,4,5-triethoxybenzamide
CID 756601
N-(cyanomethyl)-3,4,5-triethoxy-N-ethylbenzamide
CID 60593026
3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid
CID 16773565
2-[(4-acetylbenzoyl)-methylamino]propanoic acid
CID 119208794
3,4,5-triethoxy-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442005

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid?
The IUPAC name of 2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid (CID 119209294) is 2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid is CCOc1cc(C(=O)N(C)C(C)C(=O)O)cc(OCC)c1OCC.
What is the InChIKey of 2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid?
The InChIKey is GQGXGCMUBJDUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-6-22-13-9-12(16(19)18(5)11(4)17(20)21)10-14(23-7-2)15(13)24-8-3/h9-11H,6-8H2,1-5H3,(H,20,21).
What are the key properties of 2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid?
2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid has a molecular weight of 339.39 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3,4,5-triethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 119209294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).