2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid

C13H17NO4 — CID 141155156

IUPAC2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid
SMILESCCOC(N)C(C(=O)O)C(=O)Cc1ccccc1
InChIInChI=1S/C13H17NO4/c1-2-18-12(14)11(13(16)17)10(15)8-9-6-4-3-5-7-9/h3-7,11-12H,2,8,14H2,1H3,(H,16,17)
InChIKeyLZLHSFLKZKNPGV-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.82
Rot. Bonds7

About 2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid

2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid (PubChem CID 141155156) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid
PubChem CID141155156
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid
SMILESCCOC(N)C(C(=O)O)C(=O)Cc1ccccc1
InChIInChI=1S/C13H17NO4/c1-2-18-12(14)11(13(16)17)10(15)8-9-6-4-3-5-7-9/h3-7,11-12H,2,8,14H2,1H3,(H,16,17)
InChIKeyLZLHSFLKZKNPGV-UHFFFAOYSA-N
XLogP0.82
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.82
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

3-ethoxy-1-phenylpentan-2-one
CID 116707454
3-amino-1,4-diphenylbutan-2-one
CID 20792391
3-amino-4-tert-butylsulfanyl-1-phenylbutan-2-one
CID 71046943
ethyl 2-phenylacetate
CID 7590
2-ethoxy-3-phenylpropanoic acid
CID 54403311
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 3-oxo-4-phenylbutanoate;2-ethyl-3-oxo-4-phenylbutanoic acid
CID 159593706
ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate
CID 146342597
2-hydroxy-3-oxo-4-phenylbutanoic acid
CID 151330520
methyl 2-chloro-3-oxo-4-phenylbutanoate
CID 10998727
methyl 2-cyano-3-oxo-4-phenylbutanoate
CID 14787262

Frequently Asked Questions

What is the IUPAC name of 2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid?
The IUPAC name of 2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid (CID 141155156) is 2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid?
The canonical SMILES for 2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid is CCOC(N)C(C(=O)O)C(=O)Cc1ccccc1.
What is the InChIKey of 2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid?
The InChIKey is LZLHSFLKZKNPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-18-12(14)11(13(16)17)10(15)8-9-6-4-3-5-7-9/h3-7,11-12H,2,8,14H2,1H3,(H,16,17).
What are the key properties of 2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid?
2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(ethoxy)methyl]-3-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 141155156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).