2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid

C22H26N2O5 — CID 120533112

IUPAC2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)c1ccc(C(=O)NC(C)C)cc1)C(=O)O
InChIInChI=1S/C22H26N2O5/c1-14(2)24-21(26)16-10-8-15(9-11-16)20(25)23-13-18(22(27)28)12-17-6-4-5-7-19(17)29-3/h4-11,14,18H,12-13H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyRJKKSNQJFUYLOD-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.51
Rot. Bonds9

About 2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid

2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid (PubChem CID 120533112) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
PubChem CID120533112
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)c1ccc(C(=O)NC(C)C)cc1)C(=O)O
InChIInChI=1S/C22H26N2O5/c1-14(2)24-21(26)16-10-8-15(9-11-16)20(25)23-13-18(22(27)28)12-17-6-4-5-7-19(17)29-3/h4-11,14,18H,12-13H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyRJKKSNQJFUYLOD-UHFFFAOYSA-N
XLogP2.51
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533106
2-[(2-methoxyphenyl)methyl]-3-[(3-propan-2-yloxypyridine-2-carbonyl)amino]propanoic acid
CID 120533126
2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120533135
2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533146
2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533111
4-methyl-2-[[[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]pentanoic acid
CID 120528496
2-[(1H-indazole-3-carbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 170858615
2-[(2-methoxyphenyl)methyl]-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120533150
2-[(2-methoxyphenyl)methyl]-3-[(4-methylpyrimidine-5-carbonyl)amino]propanoic acid
CID 120533078
2-[[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533166
2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533136
2-[(2-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120533076

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid (CID 120533112) is 2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid is COc1ccccc1CC(CNC(=O)c1ccc(C(=O)NC(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid?
The InChIKey is RJKKSNQJFUYLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(2)24-21(26)16-10-8-15(9-11-16)20(25)23-13-18(22(27)28)12-17-6-4-5-7-19(17)29-3/h4-11,14,18H,12-13H2,1-3H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid?
2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 120533112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).