3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid

C16H23NO5 — CID 119227986

IUPAC3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid
SMILESCCOCCOc1ccccc1C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C16H23NO5/c1-4-21-9-10-22-14-8-6-5-7-13(14)15(18)17(3)11-12(2)16(19)20/h5-8,12H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyLUUKDJPLJZBXRF-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.89
Rot. Bonds9

About 3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid

3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119227986) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid
PubChem CID119227986
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid
SMILESCCOCCOc1ccccc1C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C16H23NO5/c1-4-21-9-10-22-14-8-6-5-7-13(14)15(18)17(3)11-12(2)16(19)20/h5-8,12H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyLUUKDJPLJZBXRF-UHFFFAOYSA-N
XLogP1.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]propanoic acid
CID 119358857
ethyl 2-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]acetate
CID 54785153
2-methyl-3-[methyl-[2-[(2-methylphenyl)methoxy]benzoyl]amino]propanoic acid
CID 122111976
(2S)-2-[[2-(2-ethoxyethoxy)benzoyl]amino]propanoic acid
CID 119237944
3-[[2-[(2-ethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid
CID 120524322
(2R)-2-[[2-(2-ethoxyethoxy)benzoyl]amino]-4-methylpentanoic acid
CID 119364108
2-(2-amino-2-oxoethoxy)-N-methyl-N-(2-methylpropyl)benzamide
CID 134005920
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227905
3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208279
3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid
CID 62825771
2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid
CID 81059788

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid (CID 119227986) is 3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid is CCOCCOc1ccccc1C(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is LUUKDJPLJZBXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-4-21-9-10-22-14-8-6-5-7-13(14)15(18)17(3)11-12(2)16(19)20/h5-8,12H,4,9-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid?
3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 309.36 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119227986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).