(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid

C24H21ClFN5O6 — CID 71610429

About (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 71610429) has the molecular formula C24H21ClFN5O6 and a molecular weight of 529.91 g/mol. Its IUPAC name is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
• PubChem CID: 71610429
• Molecular Formula: C24H21ClFN5O6
• Molecular Weight: 529.91 g/mol
• Exact Mass: 529.12
• IUPAC Name: (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid
• SMILES: C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc(Oc3ccon3)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C24H21ClFN5O6/c1-13(21(32)33)14(2)31-23(34)28-22(30(24(31)35)12-15-3-5-16(25)6-4-15)27-17-7-8-19(18(26)11-17)37-20-9-10-36-29-20/h3-11,13-14H,12H2,1-2H3,(H,32,33)(H,27,28,34)/t13-,14+/m1/s1
• InChIKey: UYVSSGPTEVPHMM-KGLIPLIRSA-N
• XLogP: 4.05
• TPSA: 141.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.91
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 71610429) is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

What is the SMILES notation for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The canonical SMILES for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid is C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc(Oc3ccon3)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O.

What is the InChIKey of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

The InChIKey is UYVSSGPTEVPHMM-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H21ClFN5O6/c1-13(21(32)33)14(2)31-23(34)28-22(30(24(31)35)12-15-3-5-16(25)6-4-15)27-17-7-8-19(18(26)11-17)37-20-9-10-36-29-20/h3-11,13-14H,12H2,1-2H3,(H,32,33)(H,27,28,34)/t13-,14+/m1/s1.

What are the key properties of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid?

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 529.91 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[3-fluoro-4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 71610429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).