2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

C20H21N3O4 — CID 120526768

IUPAC2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)C(=O)O)c1
InChIInChI=1S/C20H21N3O4/c1-12-4-3-5-13(8-12)9-15(19(25)26)11-21-18(24)14-6-7-16-17(10-14)23(2)20(27)22-16/h3-8,10,15H,9,11H2,1-2H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyWERXGSMJTJRITR-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.85
Rot. Bonds6

About 2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 120526768) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID120526768
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)C(=O)O)c1
InChIInChI=1S/C20H21N3O4/c1-12-4-3-5-13(8-12)9-15(19(25)26)11-21-18(24)14-6-7-16-17(10-14)23(2)20(27)22-16/h3-8,10,15H,9,11H2,1-2H3,(H,21,24)(H,22,27)(H,25,26)
InChIKeyWERXGSMJTJRITR-UHFFFAOYSA-N
XLogP1.85
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243123
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242795
2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid
CID 119242843
2-benzyl-3-[[3-(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-6-yl)benzoyl]amino]propanoic acid
CID 56951391
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 122107909
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 120526768) is 2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)C(=O)O)c1.
What is the InChIKey of 2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is WERXGSMJTJRITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12-4-3-5-13(8-12)9-15(19(25)26)11-21-18(24)14-6-7-16-17(10-14)23(2)20(27)22-16/h3-8,10,15H,9,11H2,1-2H3,(H,21,24)(H,22,27)(H,25,26).
What are the key properties of 2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 367.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 120526768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).