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

C28H30N4O6 — CID 18315247

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

3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid (PubChem CID 18315247) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is 3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid.

Molecular Properties

• Compound Name: 3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid
• PubChem CID: 18315247
• Molecular Formula: C28H30N4O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: 3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid
• SMILES: COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)c2ccccc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H30N4O6/c1-19-8-6-7-11-22(19)30-28(37)31-23-13-12-20(16-24(23)38-2)17-25(33)29-18-26(34)32(15-14-27(35)36)21-9-4-3-5-10-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,29,33)(H,35,36)(H2,30,31,37)
• InChIKey: ITZJFRWTEHAFOO-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid (CID 18315247) is 3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid.

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

The canonical SMILES for 3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid is COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)c2ccccc2)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is ITZJFRWTEHAFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-19-8-6-7-11-22(19)30-28(37)31-23-13-12-20(16-24(23)38-2)17-25(33)29-18-26(34)32(15-14-27(35)36)21-9-4-3-5-10-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,29,33)(H,35,36)(H2,30,31,37).

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

3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid has a molecular weight of 518.57 g/mol, XLogP of 3.81, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid is sourced from PubChem (CID 18315247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).