2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid

C18H19NO5 — CID 15081102

IUPAC2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1cccc2ccccc12)(NC(C)=O)C(=O)O
InChIInChI=1S/C18H19NO5/c1-3-24-17(23)18(16(21)22,19-12(2)20)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10H,3,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZXGHVLYAQZOLJB-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.90
Rot. Bonds6

About 2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid

2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid (PubChem CID 15081102) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
PubChem CID15081102
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1cccc2ccccc12)(NC(C)=O)C(=O)O
InChIInChI=1S/C18H19NO5/c1-3-24-17(23)18(16(21)22,19-12(2)20)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10H,3,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyZXGHVLYAQZOLJB-UHFFFAOYSA-N
XLogP1.90
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-acetamido-2-[(2-iodophenyl)methyl]propanedioate
CID 71356886
ethyl (2S)-2-amino-2-methyl-3-naphthalen-1-ylpropanoate
CID 11173902
2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid
CID 154287399
diethyl 2-acetamido-2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 11749205
diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
CID 54438257
diethyl 2-acetamido-2-[2-(difluoromethylidene)-4-naphthalen-1-ylbut-3-ynyl]propanedioate
CID 132943135
[1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid
CID 70442105
2-acetamido-2-[(2-boronophenyl)methyl]propanedioic acid
CID 67121053
2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid
CID 19928713
diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
CID 102185149
diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
CID 5154678
diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
CID 23201587

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid?
The IUPAC name of 2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid (CID 15081102) is 2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid?
The canonical SMILES for 2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid is CCOC(=O)C(Cc1cccc2ccccc12)(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid?
The InChIKey is ZXGHVLYAQZOLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-24-17(23)18(16(21)22,19-12(2)20)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10H,3,11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid?
2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid has a molecular weight of 329.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid is sourced from PubChem (CID 15081102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).