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

C27H22Cl2FN3O4 — CID 118252370

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

(2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid (PubChem CID 118252370) has the molecular formula C27H22Cl2FN3O4 and a molecular weight of 542.39 g/mol. Its IUPAC name is (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
• PubChem CID: 118252370
• Molecular Formula: C27H22Cl2FN3O4
• Molecular Weight: 542.39 g/mol
• Exact Mass: 541.10
• IUPAC Name: (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
• SMILES: N[C@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(-c2ccccc2Cl)no1)C(=O)O
• InChI: InChI=1S/C27H22Cl2FN3O4/c28-17-9-10-22(30)20(12-17)16-7-5-15(6-8-16)11-18(13-23(31)27(35)36)32-26(34)25-14-24(33-37-25)19-3-1-2-4-21(19)29/h1-10,12,14,18,23H,11,13,31H2,(H,32,34)(H,35,36)/t18-,23-/m1/s1
• InChIKey: STESRDYXGDNABU-WZONZLPQSA-N
• XLogP: 5.60
• TPSA: 118.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.39
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid (CID 118252370) is (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid.

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

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

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

The InChIKey is STESRDYXGDNABU-WZONZLPQSA-N. The full InChI is InChI=1S/C27H22Cl2FN3O4/c28-17-9-10-22(30)20(12-17)16-7-5-15(6-8-16)11-18(13-23(31)27(35)36)32-26(34)25-14-24(33-37-25)19-3-1-2-4-21(19)29/h1-10,12,14,18,23H,11,13,31H2,(H,32,34)(H,35,36)/t18-,23-/m1/s1.

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

(2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 542.39 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 118252370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).