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

C25H32N4O6 — CID 18315254

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

3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid (PubChem CID 18315254) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid
• PubChem CID: 18315254
• Molecular Formula: C25H32N4O6
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.23
• IUPAC Name: 3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid
• SMILES: CCCN(CCC(=O)O)C(=O)CN(C(C)=O)c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1
• InChI: InChI=1S/C25H32N4O6/c1-5-13-28(14-12-24(32)33)23(31)16-29(18(3)30)19-10-11-21(22(15-19)35-4)27-25(34)26-20-9-7-6-8-17(20)2/h6-11,15H,5,12-14,16H2,1-4H3,(H,32,33)(H2,26,27,34)
• InChIKey: OTZGCARZYXRGHJ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid (CID 18315254) is 3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid.

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

The canonical SMILES for 3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid is CCCN(CCC(=O)O)C(=O)CN(C(C)=O)c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1.

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

The InChIKey is OTZGCARZYXRGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-5-13-28(14-12-24(32)33)23(31)16-29(18(3)30)19-10-11-21(22(15-19)35-4)27-25(34)26-20-9-7-6-8-17(20)2/h6-11,15H,5,12-14,16H2,1-4H3,(H,32,33)(H2,26,27,34).

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

3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid has a molecular weight of 484.55 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid is sourced from PubChem (CID 18315254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).