(2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate

C21H25NO3 — CID 24593104

IUPAC(2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate
SMILESCC(=O)NC(CC(=O)Oc1c(C)ccc(C)c1C)c1ccc(C)cc1
InChIInChI=1S/C21H25NO3/c1-13-6-10-18(11-7-13)19(22-17(5)23)12-20(24)25-21-15(3)9-8-14(2)16(21)4/h6-11,19H,12H2,1-5H3,(H,22,23)
InChIKeyKKSJIYFSFUPJBB-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.09
Rot. Bonds5

About (2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate

(2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate (PubChem CID 24593104) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate
PubChem CID24593104
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate
SMILESCC(=O)NC(CC(=O)Oc1c(C)ccc(C)c1C)c1ccc(C)cc1
InChIInChI=1S/C21H25NO3/c1-13-6-10-18(11-7-13)19(22-17(5)23)12-20(24)25-21-15(3)9-8-14(2)16(21)4/h6-11,19H,12H2,1-5H3,(H,22,23)
InChIKeyKKSJIYFSFUPJBB-UHFFFAOYSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 78805084
propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
CID 46690699
benzhydryl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378852
(3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate
CID 9097293
2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 86906524
(2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate
CID 24671734
N-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]acetamide
CID 129412239
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate
CID 54419413
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 119238260

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate?
The IUPAC name of (2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate (CID 24593104) is (2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate?
The canonical SMILES for (2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate is CC(=O)NC(CC(=O)Oc1c(C)ccc(C)c1C)c1ccc(C)cc1.
What is the InChIKey of (2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate?
The InChIKey is KKSJIYFSFUPJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-13-6-10-18(11-7-13)19(22-17(5)23)12-20(24)25-21-15(3)9-8-14(2)16(21)4/h6-11,19H,12H2,1-5H3,(H,22,23).
What are the key properties of (2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate?
(2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate has a molecular weight of 339.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 24593104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).