3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid

C29H34N4O5 — CID 70086994

About 3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid

3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid (PubChem CID 70086994) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid
• PubChem CID: 70086994
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid
• SMILES: COc1cc(C(CN(CCC(=O)O)Cc2ccccc2)NC(C)=O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H34N4O5/c1-20-9-7-8-12-24(20)31-29(37)32-25-14-13-23(17-27(25)38-3)26(30-21(2)34)19-33(16-15-28(35)36)18-22-10-5-4-6-11-22/h4-14,17,26H,15-16,18-19H2,1-3H3,(H,30,34)(H,35,36)(H2,31,32,37)
• InChIKey: XKELPQIUDCNRDR-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid (CID 70086994) is 3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid.

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

The canonical SMILES for 3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid is COc1cc(C(CN(CCC(=O)O)Cc2ccccc2)NC(C)=O)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is XKELPQIUDCNRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-20-9-7-8-12-24(20)31-29(37)32-25-14-13-23(17-27(25)38-3)26(30-21(2)34)19-33(16-15-28(35)36)18-22-10-5-4-6-11-22/h4-14,17,26H,15-16,18-19H2,1-3H3,(H,30,34)(H,35,36)(H2,31,32,37).

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

3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid has a molecular weight of 518.61 g/mol, XLogP of 4.80, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid is sourced from PubChem (CID 70086994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).