(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid

C33H31N3O4S — CID 54420408

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 54420408) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 54420408
• Molecular Formula: C33H31N3O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.20
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: CN1C(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)=CSC1c1ccncc1
• InChI: InChI=1S/C33H31N3O4S/c1-36-26(22-41-32(36)25-15-18-34-19-16-25)17-20-40-27-13-11-23(12-14-27)21-30(33(38)39)35-29-10-6-5-9-28(29)31(37)24-7-3-2-4-8-24/h2-16,18-19,22,30,32,35H,17,20-21H2,1H3,(H,38,39)/t30-,32?/m0/s1
• InChIKey: WAKHUFSUTCVQBX-TZYYSAMKSA-N
• XLogP: 6.41
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid (CID 54420408) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid is CN1C(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)=CSC1c1ccncc1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is WAKHUFSUTCVQBX-TZYYSAMKSA-N. The full InChI is InChI=1S/C33H31N3O4S/c1-36-26(22-41-32(36)25-15-18-34-19-16-25)17-20-40-27-13-11-23(12-14-27)21-30(33(38)39)35-29-10-6-5-9-28(29)31(37)24-7-3-2-4-8-24/h2-16,18-19,22,30,32,35H,17,20-21H2,1H3,(H,38,39)/t30-,32?/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 565.70 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-methyl-2-pyridin-4-yl-2H-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 54420408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).