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

C20H22N2O4 — CID 119243253

IUPAC2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)CNC(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C20H22N2O4/c1-14-6-5-7-15(10-14)11-17(20(25)26)12-21-18(23)13-22-19(24)16-8-3-2-4-9-16/h2-10,17H,11-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyPQSYBQQZMAHNOI-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.78
Rot. Bonds8

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

2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243253) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243253
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)CNC(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C20H22N2O4/c1-14-6-5-7-15(10-14)11-17(20(25)26)12-21-18(23)13-22-19(24)16-8-3-2-4-9-16/h2-10,17H,11-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyPQSYBQQZMAHNOI-UHFFFAOYSA-N
XLogP1.78
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)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-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
2-benzyl-3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]propanoic acid
CID 120525086
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760
2-[(3-methylphenyl)methyl]-3-[[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119243143
2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242795
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
CID 119243175
(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-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119243253) is 2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)CNC(=O)c2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is PQSYBQQZMAHNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-6-5-7-15(10-14)11-17(20(25)26)12-21-18(23)13-22-19(24)16-8-3-2-4-9-16/h2-10,17H,11-13H2,1H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).