[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C23H27NO4 — CID 7573166

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C23H27NO4/c1-15(2)22(24-21(26)13-18-8-6-5-7-9-18)23(27)28-14-20(25)19-12-16(3)10-11-17(19)4/h5-12,15,22H,13-14H2,1-4H3,(H,24,26)/t22-/m0/s1
InChIKeyARYKCNORDZHUOX-QFIPXVFZSA-N
MW381.47 g/mol
LogP3.41
Rot. Bonds8

About [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 7573166) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID7573166
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C23H27NO4/c1-15(2)22(24-21(26)13-18-8-6-5-7-9-18)23(27)28-14-20(25)19-12-16(3)10-11-17(19)4/h5-12,15,22H,13-14H2,1-4H3,(H,24,26)/t22-/m0/s1
InChIKeyARYKCNORDZHUOX-QFIPXVFZSA-N
XLogP3.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573118
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8563572
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate
CID 15981666
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103
(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119359794
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 18272552
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848214
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573226
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573160
cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903357

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 7573166) is [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is Cc1ccc(C)c(C(=O)COC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is ARYKCNORDZHUOX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15(2)22(24-21(26)13-18-8-6-5-7-9-18)23(27)28-14-20(25)19-12-16(3)10-11-17(19)4/h5-12,15,22H,13-14H2,1-4H3,(H,24,26)/t22-/m0/s1.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 381.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 7573166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).