3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid

C20H23NO3 — CID 120528339

IUPAC3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid
SMILESCc1cc(C)c(CC(=O)Nc2ccc(CCC(=O)O)cc2)c(C)c1
InChIInChI=1S/C20H23NO3/c1-13-10-14(2)18(15(3)11-13)12-19(22)21-17-7-4-16(5-8-17)6-9-20(23)24/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyNCKKAUYAZTZCJN-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.81
Rot. Bonds6

About 3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid

3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid (PubChem CID 120528339) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid
PubChem CID120528339
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid
SMILESCc1cc(C)c(CC(=O)Nc2ccc(CCC(=O)O)cc2)c(C)c1
InChIInChI=1S/C20H23NO3/c1-13-10-14(2)18(15(3)11-13)12-19(22)21-17-7-4-16(5-8-17)6-9-20(23)24/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyNCKKAUYAZTZCJN-UHFFFAOYSA-N
XLogP3.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenyl-2-(2,4,6-trimethylphenyl)acetamide
CID 42390776
3-[4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]phenyl]propanoic acid
CID 119252301
3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 75482470
N,3-bis(4-methylphenyl)propanamide
CID 19220434
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120528412
3-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]phenyl]propanoic acid
CID 119252327
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
3-[4-(3-methylpentanoylamino)phenyl]propanoic acid
CID 114873832
2-(3,4-dimethylphenyl)-N-(4-methylphenyl)acetamide
CID 2664751
3-(4-methylphenyl)-N-phenylpropanamide
CID 2995602

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid (CID 120528339) is 3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid is Cc1cc(C)c(CC(=O)Nc2ccc(CCC(=O)O)cc2)c(C)c1.
What is the InChIKey of 3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is NCKKAUYAZTZCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-13-10-14(2)18(15(3)11-13)12-19(22)21-17-7-4-16(5-8-17)6-9-20(23)24/h4-5,7-8,10-11H,6,9,12H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid?
3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,4,6-trimethylphenyl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120528339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).