(2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid

C21H19ClFN3O6 — CID 57378637

About (2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid

(2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid (PubChem CID 57378637) has the molecular formula C21H19ClFN3O6 and a molecular weight of 463.85 g/mol. Its IUPAC name is (2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid
• PubChem CID: 57378637
• Molecular Formula: C21H19ClFN3O6
• Molecular Weight: 463.85 g/mol
• Exact Mass: 463.09
• IUPAC Name: (2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid
• SMILES: Cc1cc(Cl)cc(-c2ccc(CN(NC[C@H](O)C(=O)O)C(=O)c3cc(=O)[nH]o3)cc2)c1F
• InChI: InChI=1S/C21H19ClFN3O6/c1-11-6-14(22)7-15(19(11)23)13-4-2-12(3-5-13)10-26(24-9-16(27)21(30)31)20(29)17-8-18(28)25-32-17/h2-8,16,24,27H,9-10H2,1H3,(H,25,28)(H,30,31)/t16-/m0/s1
• InChIKey: NYZYXMGJOMJTJX-INIZCTEOSA-N
• XLogP: 2.33
• TPSA: 135.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.85
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
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 (2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid?

The IUPAC name of (2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid (CID 57378637) is (2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid.

What is the SMILES notation for (2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid?

The canonical SMILES for (2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid is Cc1cc(Cl)cc(-c2ccc(CN(NC[C@H](O)C(=O)O)C(=O)c3cc(=O)[nH]o3)cc2)c1F.

What is the InChIKey of (2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid?

The InChIKey is NYZYXMGJOMJTJX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19ClFN3O6/c1-11-6-14(22)7-15(19(11)23)13-4-2-12(3-5-13)10-26(24-9-16(27)21(30)31)20(29)17-8-18(28)25-32-17/h2-8,16,24,27H,9-10H2,1H3,(H,25,28)(H,30,31)/t16-/m0/s1.

What are the key properties of (2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid?

(2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid has a molecular weight of 463.85 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[[4-(5-chloro-2-fluoro-3-methylphenyl)phenyl]methyl]-2-(3-oxo-1,2-oxazole-5-carbonyl)hydrazinyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 57378637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).