ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate

C14H17NO5 — CID 102489983

IUPACethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
SMILESCCOC(=O)C(=O)N[C@H](C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H17NO5/c1-3-19-13(17)11(10-8-6-5-7-9-10)15-12(16)14(18)20-4-2/h5-9,11H,3-4H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyCGAICXCJJPBRPC-NSHDSACASA-N
MW279.29 g/mol
LogP0.97
Rot. Bonds5

About ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate

ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate (PubChem CID 102489983) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
PubChem CID102489983
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
SMILESCCOC(=O)C(=O)N[C@H](C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H17NO5/c1-3-19-13(17)11(10-8-6-5-7-9-10)15-12(16)14(18)20-4-2/h5-9,11H,3-4H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyCGAICXCJJPBRPC-NSHDSACASA-N
XLogP0.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 101040228
ethyl (2S)-2-acetamido-2-(4-hydroxyphenyl)acetate
CID 93477748
ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate
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ethyl 2-[(2-hydroxy-2-methylpropyl)amino]-2-phenylacetate
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ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane
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diethyl (3R)-2-oxo-3-phenylbutanedioate
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CID 103601305

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate (CID 102489983) is ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate is CCOC(=O)C(=O)N[C@H](C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate?
The InChIKey is CGAICXCJJPBRPC-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-19-13(17)11(10-8-6-5-7-9-10)15-12(16)14(18)20-4-2/h5-9,11H,3-4H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate?
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate has a molecular weight of 279.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate is sourced from PubChem (CID 102489983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).