3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid

C20H23NO3 — CID 119252418

IUPAC3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid
SMILESCc1ccccc1C(C)(C)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C20H23NO3/c1-14-6-4-5-7-17(14)20(2,3)19(24)21-16-11-8-15(9-12-16)10-13-18(22)23/h4-9,11-12H,10,13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyXUQQOFHFHGTFOA-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.93
Rot. Bonds6

About 3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid

3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid (PubChem CID 119252418) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid
PubChem CID119252418
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid
SMILESCc1ccccc1C(C)(C)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C20H23NO3/c1-14-6-4-5-7-17(14)20(2,3)19(24)21-16-11-8-15(9-12-16)10-13-18(22)23/h4-9,11-12H,10,13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyXUQQOFHFHGTFOA-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224485
3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid
CID 119252211
2-[[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]benzoyl]amino]acetic acid
CID 119220473
3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 75482470
3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid
CID 119252351
N-[4-(2-chloroethyl)phenyl]-2-methyl-2-phenylpropanamide
CID 114299125
5-[4-(2,2-dimethylpropanoylamino)phenyl]pentanoic acid
CID 82260196
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
CID 115339396
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid
CID 70409817

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid (CID 119252418) is 3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid is Cc1ccccc1C(C)(C)C(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid?
The InChIKey is XUQQOFHFHGTFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14-6-4-5-7-17(14)20(2,3)19(24)21-16-11-8-15(9-12-16)10-13-18(22)23/h4-9,11-12H,10,13H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid?
3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 119252418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).