3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid

C31H37N3O5 — CID 20738032

About 3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid

3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid (PubChem CID 20738032) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid
• PubChem CID: 20738032
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: 3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid
• SMILES: COc1cc(CC(=O)N(Cc2cccc(CCC(=O)O)c2)CC(C)C)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C31H37N3O5/c1-21(2)19-34(20-25-10-7-9-23(16-25)13-15-30(36)37)29(35)18-24-12-14-27(28(17-24)39-4)33-31(38)32-26-11-6-5-8-22(26)3/h5-12,14,16-17,21H,13,15,18-20H2,1-4H3,(H,36,37)(H2,32,33,38)
• InChIKey: SUBPAJAMPMNZMA-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid (CID 20738032) is 3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid is COc1cc(CC(=O)N(Cc2cccc(CCC(=O)O)c2)CC(C)C)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid?

The InChIKey is SUBPAJAMPMNZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-21(2)19-34(20-25-10-7-9-23(16-25)13-15-30(36)37)29(35)18-24-12-14-27(28(17-24)39-4)33-31(38)32-26-11-6-5-8-22(26)3/h5-12,14,16-17,21H,13,15,18-20H2,1-4H3,(H,36,37)(H2,32,33,38).

What are the key properties of 3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid?

3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 531.65 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 20738032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).