3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

C32H35N3O6 — CID 69414345

About 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 69414345) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 69414345
• Molecular Formula: C32H35N3O6
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.25
• IUPAC Name: 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1ccnc(-c2ccc(-c3nc(CCOc4ccc(CCC(=O)O)c(C(N)C(=O)OC(C)C)c4)c(C)o3)cc2)c1
• InChI: InChI=1S/C32H35N3O6/c1-19(2)40-32(38)30(33)26-18-25(11-9-22(26)10-12-29(36)37)39-16-14-27-21(4)41-31(35-27)24-7-5-23(6-8-24)28-17-20(3)13-15-34-28/h5-9,11,13,15,17-19,30H,10,12,14,16,33H2,1-4H3,(H,36,37)
• InChIKey: VIPAAQPPGKEGPI-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 137.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 69414345) is 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1ccnc(-c2ccc(-c3nc(CCOc4ccc(CCC(=O)O)c(C(N)C(=O)OC(C)C)c4)c(C)o3)cc2)c1.

What is the InChIKey of 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is VIPAAQPPGKEGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-19(2)40-32(38)30(33)26-18-25(11-9-22(26)10-12-29(36)37)39-16-14-27-21(4)41-31(35-27)24-7-5-23(6-8-24)28-17-20(3)13-15-34-28/h5-9,11,13,15,17-19,30H,10,12,14,16,33H2,1-4H3,(H,36,37).

What are the key properties of 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 557.65 g/mol, XLogP of 5.61, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-[5-methyl-2-[4-(4-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69414345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).