[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C23H28N2O4 — CID 55305966

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)NC(C(=O)OCC(=O)NCCc2ccccc2)C(C)C)c1
InChIInChI=1S/C23H28N2O4/c1-16(2)21(25-22(27)19-11-7-8-17(3)14-19)23(28)29-15-20(26)24-13-12-18-9-5-4-6-10-18/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyMPGVZULQWRSTDV-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.65
Rot. Bonds9

About [2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 55305966) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID55305966
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)NC(C(=O)OCC(=O)NCCc2ccccc2)C(C)C)c1
InChIInChI=1S/C23H28N2O4/c1-16(2)21(25-22(27)19-11-7-8-17(3)14-19)23(28)29-15-20(26)24-13-12-18-9-5-4-6-10-18/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyMPGVZULQWRSTDV-UHFFFAOYSA-N
XLogP2.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582782
[2-(3-acetylanilino)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4588191
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 42983022
[2-(ethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582740
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46543860
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926505
[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55941699
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55937349
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926396
cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16564591
N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147840
N-[1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46532478

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 55305966) is [2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)NC(C(=O)OCC(=O)NCCc2ccccc2)C(C)C)c1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is MPGVZULQWRSTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16(2)21(25-22(27)19-11-7-8-17(3)14-19)23(28)29-15-20(26)24-13-12-18-9-5-4-6-10-18/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 396.49 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55305966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).