3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

C31H34N2O6 — CID 69427788

About 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 69427788) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69427788
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
• SMILES: C=CCNC(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C31H34N2O6/c1-4-18-32-30(36)25-12-8-6-10-23(25)24-11-7-9-13-26(24)31(37)33(20-17-29(34)35)19-16-22-14-15-27(38-3)28(21-22)39-5-2/h4,6-15,21H,1,5,16-20H2,2-3H3,(H,32,36)(H,34,35)
• InChIKey: QTDVRZOMKAQQIN-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (CID 69427788) is 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is C=CCNC(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1ccc(OC)c(OCC)c1.

What is the InChIKey of 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?

The InChIKey is QTDVRZOMKAQQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-4-18-32-30(36)25-12-8-6-10-23(25)24-11-7-9-13-26(24)31(37)33(20-17-29(34)35)19-16-22-14-15-27(38-3)28(21-22)39-5-2/h4,6-15,21H,1,5,16-20H2,2-3H3,(H,32,36)(H,34,35).

What are the key properties of 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?

3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 530.62 g/mol, XLogP of 4.84, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69427788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).