3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

C34H35N3O6 — CID 69427533

About 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69427533) has the molecular formula C34H35N3O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69427533
• Molecular Formula: C34H35N3O6
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.25
• IUPAC Name: 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: CCOc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)c2ccccn2)cc1OC
• InChI: InChI=1S/C34H35N3O6/c1-4-43-29-17-16-24(23-30(29)42-3)18-21-37(22-19-32(38)39)34(41)28-14-8-6-12-26(28)25-11-5-7-13-27(25)33(40)36(2)31-15-9-10-20-35-31/h5-17,20,23H,4,18-19,21-22H2,1-3H3,(H,38,39)
• InChIKey: AICDVZYCNDMGEE-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69427533) is 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is CCOc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)c2ccccn2)cc1OC.

What is the InChIKey of 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is AICDVZYCNDMGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O6/c1-4-43-29-17-16-24(23-30(29)42-3)18-21-37(22-19-32(38)39)34(41)28-14-8-6-12-26(28)25-11-5-7-13-27(25)33(40)36(2)31-15-9-10-20-35-31/h5-17,20,23H,4,18-19,21-22H2,1-3H3,(H,38,39).

What are the key properties of 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 581.67 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69427533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).