[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate

C21H23NO4 — CID 2593672

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate
SMILESCc1cc(C)c(C(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2)cc1C
InChIInChI=1S/C21H23NO4/c1-13-10-15(3)18(11-14(13)2)19(23)12-26-21(25)16(4)22-20(24)17-8-6-5-7-9-17/h5-11,16H,12H2,1-4H3,(H,22,24)/t16-/m1/s1
InChIKeyMJRSHEGXPKPTAQ-MRXNPFEDSA-N
MW353.42 g/mol
LogP3.16
Rot. Bonds6

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate (PubChem CID 2593672) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate
PubChem CID2593672
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate
SMILESCc1cc(C)c(C(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2)cc1C
InChIInChI=1S/C21H23NO4/c1-13-10-15(3)18(11-14(13)2)19(23)12-26-21(25)16(4)22-20(24)17-8-6-5-7-9-17/h5-11,16H,12H2,1-4H3,(H,22,24)/t16-/m1/s1
InChIKeyMJRSHEGXPKPTAQ-MRXNPFEDSA-N
XLogP3.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate
CID 18226931
[2-(4-benzamidophenyl)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 55927240
phenacyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884992
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593799
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571920
methyl (2S)-2-benzamidopropanoate
CID 6364617
propyl 2-benzamidopropanoate
CID 71628004
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] (2S)-2-benzamidopropanoate
CID 8753386
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2594012
prop-2-enyl 2-benzamidopropanoate
CID 2910482
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7564000
methyl (2R)-2-[[2-[(2R)-2-benzamidopropanoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 39968914

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate (CID 2593672) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate is Cc1cc(C)c(C(=O)COC(=O)[C@@H](C)NC(=O)c2ccccc2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate?
The InChIKey is MJRSHEGXPKPTAQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-10-15(3)18(11-14(13)2)19(23)12-26-21(25)16(4)22-20(24)17-8-6-5-7-9-17/h5-11,16H,12H2,1-4H3,(H,22,24)/t16-/m1/s1.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate has a molecular weight of 353.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate is sourced from PubChem (CID 2593672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).