(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

C25H24F3N3O3 — CID 146958324

IUPAC(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cnccn1
InChIInChI=1S/C25H24F3N3O3/c1-16-18(4-3-5-20(16)22-14-29-10-11-30-22)7-8-19-12-17(6-9-21(19)25(26,27)28)13-31-24(2,15-32)23(33)34/h3-12,14,31-32H,13,15H2,1-2H3,(H,33,34)/b8-7+/t24-/m0/s1
InChIKeyAKBUZVMIUGEQNL-UROCCOEBSA-N
MW471.48 g/mol
LogP4.57
Rot. Bonds8

About (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 146958324) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID146958324
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cnccn1
InChIInChI=1S/C25H24F3N3O3/c1-16-18(4-3-5-20(16)22-14-29-10-11-30-22)7-8-19-12-17(6-9-21(19)25(26,27)28)13-31-24(2,15-32)23(33)34/h3-12,14,31-32H,13,15H2,1-2H3,(H,33,34)/b8-7+/t24-/m0/s1
InChIKeyAKBUZVMIUGEQNL-UROCCOEBSA-N
XLogP4.57
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 146958324) is (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is Cc1c(/C=C/c2cc(CN[C@@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1cnccn1.
What is the InChIKey of (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is AKBUZVMIUGEQNL-UROCCOEBSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-16-18(4-3-5-20(16)22-14-29-10-11-30-22)7-8-19-12-17(6-9-21(19)25(26,27)28)13-31-24(2,15-32)23(33)34/h3-12,14,31-32H,13,15H2,1-2H3,(H,33,34)/b8-7+/t24-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 471.48 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 146958324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).