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

C22H25NO4 — CID 119242760

IUPAC2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)CCC(=O)NCC(Cc2cccc(C)c2)C(=O)O)cc1
InChIInChI=1S/C22H25NO4/c1-15-6-8-18(9-7-15)20(24)10-11-21(25)23-14-19(22(26)27)13-17-5-3-4-16(2)12-17/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyAFNBEUVHIGLCAZ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.33
Rot. Bonds9

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

2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 119242760) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
PubChem CID119242760
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)CCC(=O)NCC(Cc2cccc(C)c2)C(=O)O)cc1
InChIInChI=1S/C22H25NO4/c1-15-6-8-18(9-7-15)20(24)10-11-21(25)23-14-19(22(26)27)13-17-5-3-4-16(2)12-17/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyAFNBEUVHIGLCAZ-UHFFFAOYSA-N
XLogP3.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
CID 119243175
2-[[3-(furan-2-carbonylamino)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243012
(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
CID 97324615
2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 119243325
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
N-[(3-methylphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 33278184
2-[(3-methylphenyl)methyl]-3-[[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119243143
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid (CID 119242760) is 2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid is Cc1ccc(C(=O)CCC(=O)NCC(Cc2cccc(C)c2)C(=O)O)cc1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is AFNBEUVHIGLCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-6-8-18(9-7-15)20(24)10-11-21(25)23-14-19(22(26)27)13-17-5-3-4-16(2)12-17/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid?
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 119242760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).