[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate

C23H28N2O5 — CID 8848467

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)[C@@H](NC(=O)COc2ccccc2)C(C)C)c1
InChIInChI=1S/C23H28N2O5/c1-15(2)22(25-21(27)13-29-19-8-6-5-7-9-19)23(28)30-14-20(26)24-18-11-16(3)10-17(4)12-18/h5-12,15,22H,13-14H2,1-4H3,(H,24,26)(H,25,27)/t22-/m0/s1
InChIKeySHXXRNVZLXTTAC-QFIPXVFZSA-N
MW412.49 g/mol
LogP3.00
Rot. Bonds9

About [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate

[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 8848467) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID8848467
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)[C@@H](NC(=O)COc2ccccc2)C(C)C)c1
InChIInChI=1S/C23H28N2O5/c1-15(2)22(25-21(27)13-29-19-8-6-5-7-9-19)23(28)30-14-20(26)24-18-11-16(3)10-17(4)12-18/h5-12,15,22H,13-14H2,1-4H3,(H,24,26)(H,25,27)/t22-/m0/s1
InChIKeySHXXRNVZLXTTAC-QFIPXVFZSA-N
XLogP3.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8848578
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567377
[2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate
CID 84603394
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2583030
2-[4-(3,5-dimethylphenoxy)phenoxy]-N-(4-phenoxyphenyl)acetamide
CID 18870478
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 11934185
3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
(2S)-N-(2-fluoro-5-methylphenyl)-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46635623
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582854
3-methyl-2-[(2-phenoxyacetyl)amino]-N-pyridin-4-ylbutanamide
CID 51193908
(2S)-N-(3-chlorophenyl)-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9042312

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 8848467) is [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate is Cc1cc(C)cc(NC(=O)COC(=O)[C@@H](NC(=O)COc2ccccc2)C(C)C)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is SHXXRNVZLXTTAC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-15(2)22(25-21(27)13-29-19-8-6-5-7-9-19)23(28)30-14-20(26)24-18-11-16(3)10-17(4)12-18/h5-12,15,22H,13-14H2,1-4H3,(H,24,26)(H,25,27)/t22-/m0/s1.
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 412.49 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 8848467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).