(3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid

C21H23N3O3S — CID 54368391

About (3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid

(3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid (PubChem CID 54368391) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid
• PubChem CID: 54368391
• Molecular Formula: C21H23N3O3S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.15
• IUPAC Name: (3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid
• SMILES: CNc1cccc(CCOc2ccc(C[C@H](CC(=O)O)c3nccs3)cc2)n1
• InChI: InChI=1S/C21H23N3O3S/c1-22-19-4-2-3-17(24-19)9-11-27-18-7-5-15(6-8-18)13-16(14-20(25)26)21-23-10-12-28-21/h2-8,10,12,16H,9,11,13-14H2,1H3,(H,22,24)(H,25,26)/t16-/m1/s1
• InChIKey: URKJIXZWGSBZBB-MRXNPFEDSA-N
• XLogP: 4.00
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid?

The IUPAC name of (3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid (CID 54368391) is (3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid.

What is the SMILES notation for (3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid?

The canonical SMILES for (3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid is CNc1cccc(CCOc2ccc(C[C@H](CC(=O)O)c3nccs3)cc2)n1.

What is the InChIKey of (3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid?

The InChIKey is URKJIXZWGSBZBB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-22-19-4-2-3-17(24-19)9-11-27-18-7-5-15(6-8-18)13-16(14-20(25)26)21-23-10-12-28-21/h2-8,10,12,16H,9,11,13-14H2,1H3,(H,22,24)(H,25,26)/t16-/m1/s1.

What are the key properties of (3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid?

(3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid has a molecular weight of 397.50 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 54368391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).