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

C20H21N3O4 — CID 120613979

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

3-[3-[(6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 120613979) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[3-[(6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 120613979
• Molecular Formula: C20H21N3O4
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.15
• IUPAC Name: 3-[3-[(6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid
• SMILES: Cc1cc(C(=O)Nc2cccc(CCC(=O)O)c2)c2c(C(C)C)noc2n1
• InChI: InChI=1S/C20H21N3O4/c1-11(2)18-17-15(9-12(3)21-20(17)27-23-18)19(26)22-14-6-4-5-13(10-14)7-8-16(24)25/h4-6,9-11H,7-8H2,1-3H3,(H,22,26)(H,24,25)
• InChIKey: RMVPSPNOMKSWCM-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 120613979) is 3-[3-[(6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[(6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid is Cc1cc(C(=O)Nc2cccc(CCC(=O)O)c2)c2c(C(C)C)noc2n1.

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

The InChIKey is RMVPSPNOMKSWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-11(2)18-17-15(9-12(3)21-20(17)27-23-18)19(26)22-14-6-4-5-13(10-14)7-8-16(24)25/h4-6,9-11H,7-8H2,1-3H3,(H,22,26)(H,24,25).

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

3-[3-[(6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 367.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120613979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).