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

C32H31N3O5 — CID 69428607

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

3-[2-(3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-4-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69428607) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-4-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-4-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69428607
• Molecular Formula: C32H31N3O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.23
• IUPAC Name: 3-[2-(3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-4-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: COc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)c2ccncc2)c1
• InChI: InChI=1S/C32H31N3O5/c1-34(24-14-18-33-19-15-24)31(38)28-12-5-3-10-26(28)27-11-4-6-13-29(27)32(39)35(21-17-30(36)37)20-16-23-8-7-9-25(22-23)40-2/h3-15,18-19,22H,16-17,20-21H2,1-2H3,(H,36,37)
• InChIKey: DVTNIORHOCVRHS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-(3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-4-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69428607) is 3-[2-(3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-4-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[2-(3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-4-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is COc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)c2ccncc2)c1.

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

The InChIKey is DVTNIORHOCVRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5/c1-34(24-14-18-33-19-15-24)31(38)28-12-5-3-10-26(28)27-11-4-6-13-29(27)32(39)35(21-17-30(36)37)20-16-23-8-7-9-25(22-23)40-2/h3-15,18-19,22H,16-17,20-21H2,1-2H3,(H,36,37).

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

3-[2-(3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-4-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 537.62 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-methoxyphenyl)ethyl-[2-[2-[methyl(pyridin-4-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69428607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).