3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid

C26H20ClN3O3 — CID 169040832

About 3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid

3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid (PubChem CID 169040832) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid
• PubChem CID: 169040832
• Molecular Formula: C26H20ClN3O3
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.12
• IUPAC Name: 3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid
• SMILES: N#Cc1c2c(cc3nc(-c4cccc(-c5ccccc5)c4Cl)oc13)[C@H](NCCC(=O)O)CC2
• InChI: InChI=1S/C26H20ClN3O3/c27-24-16(15-5-2-1-3-6-15)7-4-8-18(24)26-30-22-13-19-17(20(14-28)25(22)33-26)9-10-21(19)29-12-11-23(31)32/h1-8,13,21,29H,9-12H2,(H,31,32)/t21-/m1/s1
• InChIKey: OSRRGKHTTOLCQG-OAQYLSRUSA-N
• XLogP: 5.74
• TPSA: 99.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?

The IUPAC name of 3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid (CID 169040832) is 3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?

The canonical SMILES for 3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid is N#Cc1c2c(cc3nc(-c4cccc(-c5ccccc5)c4Cl)oc13)[C@H](NCCC(=O)O)CC2.

What is the InChIKey of 3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?

The InChIKey is OSRRGKHTTOLCQG-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c27-24-16(15-5-2-1-3-6-15)7-4-8-18(24)26-30-22-13-19-17(20(14-28)25(22)33-26)9-10-21(19)29-12-11-23(31)32/h1-8,13,21,29H,9-12H2,(H,31,32)/t21-/m1/s1.

What are the key properties of 3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?

3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid has a molecular weight of 457.92 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5R)-2-(2-chloro-3-phenylphenyl)-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 169040832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).