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

C30H32N2O6 — CID 69231597

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

3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 69231597) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-2-naphthalen-2-yl-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-naphthalen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 69231597
• Molecular Formula: C30H32N2O6
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.23
• IUPAC Name: 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccc3ccccc3c2)nc1CCOc1ccc(CCC(=O)O)c(C(N)C(=O)OC(C)C)c1
• InChI: InChI=1S/C30H32N2O6/c1-18(2)37-30(35)28(31)25-17-24(12-10-21(25)11-13-27(33)34)36-15-14-26-19(3)38-29(32-26)23-9-8-20-6-4-5-7-22(20)16-23/h4-10,12,16-18,28H,11,13-15,31H2,1-3H3,(H,33,34)
• InChIKey: BSOMPOKXNHGHQQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 124.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-2-naphthalen-2-yl-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-naphthalen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 69231597) is 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-2-naphthalen-2-yl-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-naphthalen-2-yl-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-naphthalen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccc3ccccc3c2)nc1CCOc1ccc(CCC(=O)O)c(C(N)C(=O)OC(C)C)c1.

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

The InChIKey is BSOMPOKXNHGHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-18(2)37-30(35)28(31)25-17-24(12-10-21(25)11-13-27(33)34)36-15-14-26-19(3)38-29(32-26)23-9-8-20-6-4-5-7-22(20)16-23/h4-10,12,16-18,28H,11,13-15,31H2,1-3H3,(H,33,34).

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

3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-4-[2-(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 516.59 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-naphthalen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69231597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).