3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid

C18H21NO5 — CID 23049677

IUPAC3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
SMILESCOC(CNC(=O)C(Cc1cccc2ccccc12)C(=O)O)OC
InChIInChI=1S/C18H21NO5/c1-23-16(24-2)11-19-17(20)15(18(21)22)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15-16H,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYOYBYMCKWBBMOM-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.82
Rot. Bonds8

About 3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid

3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid (PubChem CID 23049677) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
PubChem CID23049677
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
SMILESCOC(CNC(=O)C(Cc1cccc2ccccc12)C(=O)O)OC
InChIInChI=1S/C18H21NO5/c1-23-16(24-2)11-19-17(20)15(18(21)22)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15-16H,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYOYBYMCKWBBMOM-UHFFFAOYSA-N
XLogP1.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-2-naphthalen-1-ylacetamide
CID 60653057
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
2-methoxy-3-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 106108050
(2S)-2-(ethylcarbamoyloxy)-3-naphthalen-1-ylpropanoic acid
CID 70357471
N-(2,2-dimethoxyethyl)-N'-naphthalen-1-yloxamide
CID 108528052
2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245534
2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245630
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
(2S)-3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
CID 67206691
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245517

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid?
The IUPAC name of 3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid (CID 23049677) is 3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid is COC(CNC(=O)C(Cc1cccc2ccccc12)C(=O)O)OC.
What is the InChIKey of 3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid?
The InChIKey is YOYBYMCKWBBMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-23-16(24-2)11-19-17(20)15(18(21)22)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,15-16H,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid?
3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid is sourced from PubChem (CID 23049677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).