(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid

C30H29N3O5 — CID 70159645

About (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid

(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid (PubChem CID 70159645) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid
• PubChem CID: 70159645
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid
• SMILES: C/C(=C\C(=O)c1ccccn1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
• InChI: InChI=1S/C30H29N3O5/c1-20(18-28(34)26-10-6-7-16-31-26)32-27(30(35)36)19-22-11-13-24(14-12-22)37-17-15-25-21(2)38-29(33-25)23-8-4-3-5-9-23/h3-14,16,18,27,32H,15,17,19H2,1-2H3,(H,35,36)/b20-18+/t27-/m0/s1
• InChIKey: KARYPYMAPUXYRH-LWBDSCKXSA-N
• XLogP: 5.04
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid (CID 70159645) is (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid is C/C(=C\C(=O)c1ccccn1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid?

The InChIKey is KARYPYMAPUXYRH-LWBDSCKXSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-20(18-28(34)26-10-6-7-16-31-26)32-27(30(35)36)19-22-11-13-24(14-12-22)37-17-15-25-21(2)38-29(33-25)23-8-4-3-5-9-23/h3-14,16,18,27,32H,15,17,19H2,1-2H3,(H,35,36)/b20-18+/t27-/m0/s1.

What are the key properties of (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid?

(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid has a molecular weight of 511.58 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid is sourced from PubChem (CID 70159645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).