(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C33H35N3O5 — CID 10554759

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10554759) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 10554759
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: Cc1oc(N2CCCCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C33H35N3O5/c1-23-28(35-33(41-23)36-19-8-3-9-20-36)18-21-40-26-16-14-24(15-17-26)22-30(32(38)39)34-29-13-7-6-12-27(29)31(37)25-10-4-2-5-11-25/h2,4-7,10-17,30,34H,3,8-9,18-22H2,1H3,(H,38,39)/t30-/m0/s1
• InChIKey: DERIKKLVDUCMKL-PMERELPUSA-N
• XLogP: 5.93
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 10554759) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1oc(N2CCCCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is DERIKKLVDUCMKL-PMERELPUSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-23-28(35-33(41-23)36-19-8-3-9-20-36)18-21-40-26-16-14-24(15-17-26)22-30(32(38)39)34-29-13-7-6-12-27(29)31(37)25-10-4-2-5-11-25/h2,4-7,10-17,30,34H,3,8-9,18-22H2,1H3,(H,38,39)/t30-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 553.66 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10554759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).