(3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid

C27H25N3O4S — CID 67402179

About (3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid (PubChem CID 67402179) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
• PubChem CID: 67402179
• Molecular Formula: C27H25N3O4S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.16
• IUPAC Name: (3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
• SMILES: COc1ccc(-c2ccccc2-c2csc(CNC(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cn1
• InChI: InChI=1S/C27H25N3O4S/c1-34-24-12-11-19(15-28-24)21-9-5-6-10-22(21)23-17-35-25(30-23)16-29-27(33)20(14-26(31)32)13-18-7-3-2-4-8-18/h2-12,15,17,20H,13-14,16H2,1H3,(H,29,33)(H,31,32)/t20-/m1/s1
• InChIKey: VTWCXQAUGCAOGY-HXUWFJFHSA-N
• XLogP: 4.83
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid (CID 67402179) is (3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for (3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid is COc1ccc(-c2ccccc2-c2csc(CNC(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cn1.

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

The InChIKey is VTWCXQAUGCAOGY-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-34-24-12-11-19(15-28-24)21-9-5-6-10-22(21)23-17-35-25(30-23)16-29-27(33)20(14-26(31)32)13-18-7-3-2-4-8-18/h2-12,15,17,20H,13-14,16H2,1H3,(H,29,33)(H,31,32)/t20-/m1/s1.

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

(3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 487.58 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-4-[[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67402179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).