2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid

C28H27N3O5 — CID 70875847

About 2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid

2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid (PubChem CID 70875847) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid
• PubChem CID: 70875847
• Molecular Formula: C28H27N3O5
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.20
• IUPAC Name: 2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid
• SMILES: CCC(C(=O)O)c1ccc(-c2ccc(-c3onc(C)c3NC(=O)O[C@H](C)c3ccccc3)cn2)cc1
• InChI: InChI=1S/C28H27N3O5/c1-4-23(27(32)33)20-10-12-21(13-11-20)24-15-14-22(16-29-24)26-25(17(2)31-36-26)30-28(34)35-18(3)19-8-6-5-7-9-19/h5-16,18,23H,4H2,1-3H3,(H,30,34)(H,32,33)/t18-,23?/m1/s1
• InChIKey: ZUSCGQDXLBTTNK-FKSKYRLFSA-N
• XLogP: 6.60
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid?

The IUPAC name of 2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid (CID 70875847) is 2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid.

What is the SMILES notation for 2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid?

The canonical SMILES for 2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(-c2ccc(-c3onc(C)c3NC(=O)O[C@H](C)c3ccccc3)cn2)cc1.

What is the InChIKey of 2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid?

The InChIKey is ZUSCGQDXLBTTNK-FKSKYRLFSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-4-23(27(32)33)20-10-12-21(13-11-20)24-15-14-22(16-29-24)26-25(17(2)31-36-26)30-28(34)35-18(3)19-8-6-5-7-9-19/h5-16,18,23H,4H2,1-3H3,(H,30,34)(H,32,33)/t18-,23?/m1/s1.

What are the key properties of 2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid?

2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid has a molecular weight of 485.54 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]butanoic acid is sourced from PubChem (CID 70875847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).