3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid

C29H34N4O5 — CID 57031354

About 3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid

3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid (PubChem CID 57031354) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid
• PubChem CID: 57031354
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid
• SMILES: COc1cc(N(CCCNC(C)=O)C(CC(=O)O)c2ccccc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H34N4O5/c1-20-10-7-8-13-24(20)31-29(37)32-25-15-14-23(18-27(25)38-3)33(17-9-16-30-21(2)34)26(19-28(35)36)22-11-5-4-6-12-22/h4-8,10-15,18,26H,9,16-17,19H2,1-3H3,(H,30,34)(H,35,36)(H2,31,32,37)
• InChIKey: PXQPRPWTAUGLEO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid (CID 57031354) is 3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid.

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

The canonical SMILES for 3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid is COc1cc(N(CCCNC(C)=O)C(CC(=O)O)c2ccccc2)ccc1NC(=O)Nc1ccccc1C.

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

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

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

3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid has a molecular weight of 518.61 g/mol, XLogP of 5.20, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid is sourced from PubChem (CID 57031354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).