3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid

C30H36N2O3 — CID 20770309

About 3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20770309) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20770309
• Molecular Formula: C30H36N2O3
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.27
• IUPAC Name: 3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: Cc1ccc(CN(Cc2ccc(C(=O)NCCC(=O)O)cc2)Cc2ccc(C(C)C)cc2)cc1C
• InChI: InChI=1S/C30H36N2O3/c1-21(2)27-11-7-24(8-12-27)18-32(20-26-6-5-22(3)23(4)17-26)19-25-9-13-28(14-10-25)30(35)31-16-15-29(33)34/h5-14,17,21H,15-16,18-20H2,1-4H3,(H,31,35)(H,33,34)
• InChIKey: GKJOTYWZHWCBTL-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid (CID 20770309) is 3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid is Cc1ccc(CN(Cc2ccc(C(=O)NCCC(=O)O)cc2)Cc2ccc(C(C)C)cc2)cc1C.

What is the InChIKey of 3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is GKJOTYWZHWCBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-21(2)27-11-7-24(8-12-27)18-32(20-26-6-5-22(3)23(4)17-26)19-25-9-13-28(14-10-25)30(35)31-16-15-29(33)34/h5-14,17,21H,15-16,18-20H2,1-4H3,(H,31,35)(H,33,34).

What are the key properties of 3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 472.63 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20770309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).