(3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid

C24H22F3N3O5 — CID 135366426

About (3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid

(3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 135366426) has the molecular formula C24H22F3N3O5 and a molecular weight of 489.45 g/mol. Its IUPAC name is (3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid
• PubChem CID: 135366426
• Molecular Formula: C24H22F3N3O5
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.15
• IUPAC Name: (3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid
• SMILES: Cc1cn(C)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3ccccc3C(F)(F)F)c2)c1O
• InChI: InChI=1S/C24H22F3N3O5/c1-13-12-30(2)22(34)20(21(13)33)29-23(35)28-18(11-19(31)32)15-7-5-6-14(10-15)16-8-3-4-9-17(16)24(25,26)27/h3-10,12,18,33H,11H2,1-2H3,(H,31,32)(H2,28,29,35)/t18-/m0/s1
• InChIKey: HEPJEYRSHUQHIJ-SFHVURJKSA-N
• XLogP: 4.42
• TPSA: 120.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid?

The IUPAC name of (3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 135366426) is (3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid is Cc1cn(C)c(=O)c(NC(=O)N[C@@H](CC(=O)O)c2cccc(-c3ccccc3C(F)(F)F)c2)c1O.

What is the InChIKey of (3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid?

The InChIKey is HEPJEYRSHUQHIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22F3N3O5/c1-13-12-30(2)22(34)20(21(13)33)29-23(35)28-18(11-19(31)32)15-7-5-6-14(10-15)16-8-3-4-9-17(16)24(25,26)27/h3-10,12,18,33H,11H2,1-2H3,(H,31,32)(H2,28,29,35)/t18-/m0/s1.

What are the key properties of (3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid?

(3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 489.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 135366426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).