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

C25H27N3O3 — CID 165110481

IUPAC(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid
SMILESCc1ccc(CN[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cnccn2)c1C
InChIInChI=1S/C25H27N3O3/c1-17-7-8-19(14-28-25(3,16-29)24(30)31)13-21(17)10-9-20-5-4-6-22(18(20)2)23-15-26-11-12-27-23/h4-13,15,28-29H,14,16H2,1-3H3,(H,30,31)/b10-9+/t25-/m0/s1
InChIKeyWGBNJURAMOGCRI-ZUCPIXAKSA-N
MW417.51 g/mol
LogP3.86
Rot. Bonds8

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

(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid (PubChem CID 165110481) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid
PubChem CID165110481
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid
SMILESCc1ccc(CN[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cnccn2)c1C
InChIInChI=1S/C25H27N3O3/c1-17-7-8-19(14-28-25(3,16-29)24(30)31)13-21(17)10-9-20-5-4-6-22(18(20)2)23-15-26-11-12-27-23/h4-13,15,28-29H,14,16H2,1-3H3,(H,30,31)/b10-9+/t25-/m0/s1
InChIKeyWGBNJURAMOGCRI-ZUCPIXAKSA-N
XLogP3.86
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.86
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-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid (CID 165110481) is (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid is Cc1ccc(CN[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cnccn2)c1C.
What is the InChIKey of (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The InChIKey is WGBNJURAMOGCRI-ZUCPIXAKSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-7-8-19(14-28-25(3,16-29)24(30)31)13-21(17)10-9-20-5-4-6-22(18(20)2)23-15-26-11-12-27-23/h4-13,15,28-29H,14,16H2,1-3H3,(H,30,31)/b10-9+/t25-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid has a molecular weight of 417.51 g/mol, XLogP of 3.86, 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-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 165110481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).