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

C22H23N3O4 — CID 120517958

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

2-[benzyl-(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid (PubChem CID 120517958) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[benzyl-(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[benzyl-(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid
• PubChem CID: 120517958
• Molecular Formula: C22H23N3O4
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.17
• IUPAC Name: 2-[benzyl-(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid
• SMILES: CC(C)c1noc2nc(C3CC3)cc(C(=O)N(CC(=O)O)Cc3ccccc3)c12
• InChI: InChI=1S/C22H23N3O4/c1-13(2)20-19-16(10-17(15-8-9-15)23-21(19)29-24-20)22(28)25(12-18(26)27)11-14-6-4-3-5-7-14/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H,26,27)
• InChIKey: NEHCXHBGPJMWSV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl-(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid (CID 120517958) is 2-[benzyl-(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid.

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

The canonical SMILES for 2-[benzyl-(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid is CC(C)c1noc2nc(C3CC3)cc(C(=O)N(CC(=O)O)Cc3ccccc3)c12.

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

The InChIKey is NEHCXHBGPJMWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13(2)20-19-16(10-17(15-8-9-15)23-21(19)29-24-20)22(28)25(12-18(26)27)11-14-6-4-3-5-7-14/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H,26,27).

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

2-[benzyl-(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid has a molecular weight of 393.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(6-cyclopropyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 120517958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).