3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid

C14H17NO5 — CID 134098342

IUPAC3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
SMILESCCOC(=O)C(C)(NC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO5/c1-3-20-13(19)14(2,12(17)18)15-11(16)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZVUNXBSBKNNFNU-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.75
Rot. Bonds6

About 3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid

3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid (PubChem CID 134098342) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
PubChem CID134098342
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
SMILESCCOC(=O)C(C)(NC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO5/c1-3-20-13(19)14(2,12(17)18)15-11(16)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZVUNXBSBKNNFNU-UHFFFAOYSA-N
XLogP0.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.75
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-(2-benzylprop-2-enyl)-2-methylpropanedioate
CID 15439087
ethyl (2R)-2-[(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-3-phenylpropanoate
CID 102009919
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethyl 2-phenylacetate
CID 7590
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-phenylacetamide
CID 113354468
ethyl 2-phenylacetate;hydrate
CID 141257001
2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
CID 159462856
N-(1-bromo-2-methylpropan-2-yl)-2-phenylacetamide
CID 114307896
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596188
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
ethyl 2-[[2-(4-phenylphenyl)acetyl]amino]acetate
CID 163761967

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid?
The IUPAC name of 3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid (CID 134098342) is 3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid?
The canonical SMILES for 3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid is CCOC(=O)C(C)(NC(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid?
The InChIKey is ZVUNXBSBKNNFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-20-13(19)14(2,12(17)18)15-11(16)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid?
3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid is sourced from PubChem (CID 134098342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).