(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid

C26H20Cl2FN3O5 — CID 67972652

About (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid (PubChem CID 67972652) has the molecular formula C26H20Cl2FN3O5 and a molecular weight of 544.37 g/mol. Its IUPAC name is (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid
• PubChem CID: 67972652
• Molecular Formula: C26H20Cl2FN3O5
• Molecular Weight: 544.37 g/mol
• Exact Mass: 543.08
• IUPAC Name: (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid
• SMILES: O=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2Cl)no1
• InChI: InChI=1S/C26H20Cl2FN3O5/c27-17-9-10-21(29)19(11-17)16-7-5-15(6-8-16)13-32(14-23(33)26(35)36)30-25(34)24-12-22(31-37-24)18-3-1-2-4-20(18)28/h1-12,23,33H,13-14H2,(H,30,34)(H,35,36)/t23-/m1/s1
• InChIKey: QIIFZAMIGIEWAU-HSZRJFAPSA-N
• XLogP: 5.05
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.37
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid?

The IUPAC name of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid (CID 67972652) is (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid?

The canonical SMILES for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid is O=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2Cl)no1.

What is the InChIKey of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid?

The InChIKey is QIIFZAMIGIEWAU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H20Cl2FN3O5/c27-17-9-10-21(29)19(11-17)16-7-5-15(6-8-16)13-32(14-23(33)26(35)36)30-25(34)24-12-22(31-37-24)18-3-1-2-4-20(18)28/h1-12,23,33H,13-14H2,(H,30,34)(H,35,36)/t23-/m1/s1.

What are the key properties of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid?

(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid has a molecular weight of 544.37 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67972652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).