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

C23H22Cl2FN3O5 — CID 118252230

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

(2R,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid (PubChem CID 118252230) has the molecular formula C23H22Cl2FN3O5 and a molecular weight of 510.35 g/mol. Its IUPAC name is (2R,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2R,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid
• PubChem CID: 118252230
• Molecular Formula: C23H22Cl2FN3O5
• Molecular Weight: 510.35 g/mol
• Exact Mass: 509.09
• IUPAC Name: (2R,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid
• SMILES: COCc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2Cl)C[C@@H](N)C(=O)O)no1
• InChI: InChI=1S/C23H22Cl2FN3O5/c1-33-11-16-10-21(29-34-16)22(30)28-15(9-20(27)23(31)32)6-13-3-2-12(7-18(13)25)17-8-14(24)4-5-19(17)26/h2-5,7-8,10,15,20H,6,9,11,27H2,1H3,(H,28,30)(H,31,32)/t15-,20-/m1/s1
• InChIKey: GWUNCOACJXSIDY-FOIQADDNSA-N
• XLogP: 4.08
• TPSA: 127.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.35
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid (CID 118252230) is (2R,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid.

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

The canonical SMILES for (2R,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid is COCc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2Cl)C[C@@H](N)C(=O)O)no1.

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

The InChIKey is GWUNCOACJXSIDY-FOIQADDNSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O5/c1-33-11-16-10-21(29-34-16)22(30)28-15(9-20(27)23(31)32)6-13-3-2-12(7-18(13)25)17-8-14(24)4-5-19(17)26/h2-5,7-8,10,15,20H,6,9,11,27H2,1H3,(H,28,30)(H,31,32)/t15-,20-/m1/s1.

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

(2R,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid has a molecular weight of 510.35 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 118252230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).