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

C20H22N2O4 — CID 120526712

IUPAC2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCNC(=O)c1cccc(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)c1
InChIInChI=1S/C20H22N2O4/c1-13-5-3-6-14(9-13)10-17(20(25)26)12-22-19(24)16-8-4-7-15(11-16)18(23)21-2/h3-9,11,17H,10,12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyOZHWXEIHUDXGHX-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.03
Rot. Bonds7

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

2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 120526712) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID120526712
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCNC(=O)c1cccc(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)c1
InChIInChI=1S/C20H22N2O4/c1-13-5-3-6-14(9-13)10-17(20(25)26)12-22-19(24)16-8-4-7-15(11-16)18(23)21-2/h3-9,11,17H,10,12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyOZHWXEIHUDXGHX-UHFFFAOYSA-N
XLogP2.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[[3-(methylcarbamoyl)benzoyl]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-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242795
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526768
2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243123
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243250
2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243335
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 120526712) is 2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is CNC(=O)c1cccc(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)c1.
What is the InChIKey of 2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is OZHWXEIHUDXGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-5-3-6-14(9-13)10-17(20(25)26)12-22-19(24)16-8-4-7-15(11-16)18(23)21-2/h3-9,11,17H,10,12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 120526712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).