(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate

C17H17NO3 — CID 42886743

IUPAC(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OC(C(N)=O)c2ccccc2)c1
InChIInChI=1S/C17H17NO3/c1-11-8-9-12(2)14(10-11)17(20)21-15(16(18)19)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H2,18,19)
InChIKeyJSMVTBUVDNWRIG-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.69
Rot. Bonds4

About (2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate

(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate (PubChem CID 42886743) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate
PubChem CID42886743
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OC(C(N)=O)c2ccccc2)c1
InChIInChI=1S/C17H17NO3/c1-11-8-9-12(2)14(10-11)17(20)21-15(16(18)19)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H2,18,19)
InChIKeyJSMVTBUVDNWRIG-UHFFFAOYSA-N
XLogP2.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylbenzoate
CID 2674912
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2,5-dimethylbenzoate
CID 7699703
(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate
CID 16595248
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 2,5-dimethylbenzoate
CID 46644601
[(1R)-2-amino-2-oxo-1-phenylethyl] 1-methylindole-3-carboxylate
CID 41471077
(2-amino-2-oxo-1-phenylethyl) 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 46691070
(2-amino-2-oxo-1-phenylethyl) 4-chloro-2-hydroxybenzoate
CID 18138363
[2-(benzhydrylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519942
[(1R)-2-amino-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 51530614
[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
CID 70281981
[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
CID 2952842
(2-amino-2-oxo-1-phenylethyl) 2-(2-methoxy-5-methylphenyl)acetate
CID 47017673

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate (CID 42886743) is (2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OC(C(N)=O)c2ccccc2)c1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate?
The InChIKey is JSMVTBUVDNWRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-8-9-12(2)14(10-11)17(20)21-15(16(18)19)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H2,18,19).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate?
(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate has a molecular weight of 283.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate is sourced from PubChem (CID 42886743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).