2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid

C14H19NO3 — CID 54847012

IUPAC2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCC(=O)NC(Cc1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-8-5-9(2)12(10(3)6-8)7-13(14(17)18)15-11(4)16/h5-6,13H,7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyWBDMLRIAGOYQAV-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.74
Rot. Bonds4

About 2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid

2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid (PubChem CID 54847012) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid
PubChem CID54847012
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCC(=O)NC(Cc1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-8-5-9(2)12(10(3)6-8)7-13(14(17)18)15-11(4)16/h5-6,13H,7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyWBDMLRIAGOYQAV-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(2,4,6-trimethylanilino)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 141280182
(2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid
CID 94860689
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-acetamido-3-anthracen-9-ylpropanoic acid
CID 54846693
3-hydroxy-2-[4-(2,4,6-trimethylphenyl)butanoylamino]propanoic acid
CID 82224458
2-acetamido-2-(2,4,6-trimethylphenyl)acetic acid
CID 63704772
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
2-acetamido-3-(4-bromo-5-methylthiophen-2-yl)propanoic acid
CID 102841283
dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate
CID 94276263
(2S)-2-acetamido-3-(5-aminothiophen-2-yl)propanoic acid
CID 174428965
(2R)-2-(diethylamino)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 100554282
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid (CID 54847012) is 2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid is CC(=O)NC(Cc1c(C)cc(C)cc1C)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid?
The InChIKey is WBDMLRIAGOYQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-8-5-9(2)12(10(3)6-8)7-13(14(17)18)15-11(4)16/h5-6,13H,7H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid?
2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 54847012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).