2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid

C21H23N3O4 — CID 120701224

About 2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid

2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid (PubChem CID 120701224) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid
• PubChem CID: 120701224
• Molecular Formula: C21H23N3O4
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.17
• IUPAC Name: 2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid
• SMILES: Cc1noc2nc(C(C)C)cc(C(=O)NCC(C)(C(=O)O)c3ccccc3)c12
• InChI: InChI=1S/C21H23N3O4/c1-12(2)16-10-15(17-13(3)24-28-19(17)23-16)18(25)22-11-21(4,20(26)27)14-8-6-5-7-9-14/h5-10,12H,11H2,1-4H3,(H,22,25)(H,26,27)
• InChIKey: BXVVODVQCBPVJS-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid?

The IUPAC name of 2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid (CID 120701224) is 2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid.

What is the SMILES notation for 2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid?

The canonical SMILES for 2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid is Cc1noc2nc(C(C)C)cc(C(=O)NCC(C)(C(=O)O)c3ccccc3)c12.

What is the InChIKey of 2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid?

The InChIKey is BXVVODVQCBPVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-12(2)16-10-15(17-13(3)24-28-19(17)23-16)18(25)22-11-21(4,20(26)27)14-8-6-5-7-9-14/h5-10,12H,11H2,1-4H3,(H,22,25)(H,26,27).

What are the key properties of 2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid?

2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 120701224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).