3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

C33H41N3O7 — CID 69232715

About 3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 69232715) has the molecular formula C33H41N3O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is 3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 69232715
• Molecular Formula: C33H41N3O7
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.29
• IUPAC Name: 3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccc(N3CCOCC3)cc2)nc1CCOc1ccc(CCC(=O)O)c(C(O)C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C33H41N3O7/c1-22-29(35-33(43-22)24-7-11-26(12-8-24)36-16-19-41-20-17-36)15-18-42-27-13-9-23(10-14-30(37)38)28(21-27)31(39)32(40)34-25-5-3-2-4-6-25/h7-9,11-13,21,25,31,39H,2-6,10,14-20H2,1H3,(H,34,40)(H,37,38)
• InChIKey: PFTDYSMEOWXOGB-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 69232715) is 3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccc(N3CCOCC3)cc2)nc1CCOc1ccc(CCC(=O)O)c(C(O)C(=O)NC2CCCCC2)c1.

What is the InChIKey of 3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is PFTDYSMEOWXOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O7/c1-22-29(35-33(43-22)24-7-11-26(12-8-24)36-16-19-41-20-17-36)15-18-42-27-13-9-23(10-14-30(37)38)28(21-27)31(39)32(40)34-25-5-3-2-4-6-25/h7-9,11-13,21,25,31,39H,2-6,10,14-20H2,1H3,(H,34,40)(H,37,38).

What are the key properties of 3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 591.71 g/mol, XLogP of 4.61, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]-4-[2-[5-methyl-2-(4-morpholin-4-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69232715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).