2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate

C16H23NO3 — CID 159462856

IUPAC2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)Cc1ccccc1
InChIInChI=1S/C16H23NO3/c1-4-16(2,3)15(19)20-11-10-17-14(18)12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,17,18)
InChIKeyQUCPSQYDOWLCQU-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.32
Rot. Bonds7

About 2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate

2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate (PubChem CID 159462856) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
PubChem CID159462856
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)Cc1ccccc1
InChIInChI=1S/C16H23NO3/c1-4-16(2,3)15(19)20-11-10-17-14(18)12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,17,18)
InChIKeyQUCPSQYDOWLCQU-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
CID 59513253
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzene;molecular hydrogen;2-phenyl-N-propylacetamide
CID 144955399
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
2-[(2-phenylacetyl)amino]ethyl 2-benzylsulfanylacetate
CID 125462748
3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
CID 134098342
4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate
CID 140856684
bicyclo[2.2.0]hexa-1,3,5-triene;2-phenyl-N-propylacetamide
CID 175085430
2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate
CID 129309167
2-[[2,2-difluoro-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate
CID 171927267

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate (CID 159462856) is 2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNC(=O)Cc1ccccc1.
What is the InChIKey of 2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate?
The InChIKey is QUCPSQYDOWLCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-16(2,3)15(19)20-11-10-17-14(18)12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,17,18).
What are the key properties of 2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate?
2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate has a molecular weight of 277.36 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159462856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).