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

C29H32N4O6 — CID 22398054

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

2-acetamido-3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoic acid (PubChem CID 22398054) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-acetamido-3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoic acid
• PubChem CID: 22398054
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-acetamido-3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoic acid
• SMILES: COc1cc(CC(=O)NCc2cccc(CC(NC(C)=O)C(=O)O)c2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H32N4O6/c1-18-7-4-5-10-23(18)32-29(38)33-24-12-11-21(15-26(24)39-3)16-27(35)30-17-22-9-6-8-20(13-22)14-25(28(36)37)31-19(2)34/h4-13,15,25H,14,16-17H2,1-3H3,(H,30,35)(H,31,34)(H,36,37)(H2,32,33,38)
• InChIKey: KJAIBGGFQYBNAP-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 145.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-acetamido-3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoic acid (CID 22398054) is 2-acetamido-3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoic acid.

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

The canonical SMILES for 2-acetamido-3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoic acid is COc1cc(CC(=O)NCc2cccc(CC(NC(C)=O)C(=O)O)c2)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is KJAIBGGFQYBNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-18-7-4-5-10-23(18)32-29(38)33-24-12-11-21(15-26(24)39-3)16-27(35)30-17-22-9-6-8-20(13-22)14-25(28(36)37)31-19(2)34/h4-13,15,25H,14,16-17H2,1-3H3,(H,30,35)(H,31,34)(H,36,37)(H2,32,33,38).

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

2-acetamido-3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 532.60 g/mol, XLogP of 3.64, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 22398054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).