(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid

C26H28N2O3 — CID 161426140

IUPAC(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid
SMILESCc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cnccn2)c1C
InChIInChI=1S/C26H28N2O3/c1-18-7-8-20(11-12-26(3,17-29)25(30)31)15-22(18)10-9-21-5-4-6-23(19(21)2)24-16-27-13-14-28-24/h4-10,13-16,29H,11-12,17H2,1-3H3,(H,30,31)/b10-9+/t26-/m0/s1
InChIKeyKAVRUAGZLFQHQQ-OGJPMFGRSA-N
MW416.52 g/mol
LogP4.95
Rot. Bonds8

About (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid

(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid (PubChem CID 161426140) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid
PubChem CID161426140
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid
SMILESCc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cnccn2)c1C
InChIInChI=1S/C26H28N2O3/c1-18-7-8-20(11-12-26(3,17-29)25(30)31)15-22(18)10-9-21-5-4-6-23(19(21)2)24-16-27-13-14-28-24/h4-10,13-16,29H,11-12,17H2,1-3H3,(H,30,31)/b10-9+/t26-/m0/s1
InChIKeyKAVRUAGZLFQHQQ-OGJPMFGRSA-N
XLogP4.95
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-Methyl-4-[alpha,alpha-diethyl-3-methyl-4-[(E)-3-ethyl-3-hydroxy-1-pentenyl]benzyl]phenyl]pyridine-3-acetic acid
CID 15942264
2-[4-[4-(6-Carbamothioyl-3-methylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid
CID 57992036
2-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
CID 136166866
2-[4-[5-[[2-[3,5-Bis(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)pyridin-2-yl]cyclohexyl]acetic acid
CID 118509743
3-[4-[2-[2-(2-Methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid
CID 54757735
US10752596, Example 26
CID 138532477
(S,E)-3-hydroxy-2-methyl-2-(3-(2-methyl-3-(pyrazin-2-yl)styryl)-4-(trifluoromethyl)benzylamino)propanoic acid
CID 146958324
2-[4-[[(4-Tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid
CID 57393664
2-[(3Z)-6-fluoro-2-methyl-3-[(4-pyridin-2-ylphenyl)methylidene]inden-1-yl]acetic acid
CID 54588856
US10752596, Example 28
CID 138532474
US10752596, Example 88
CID 138532311
US10752596, Example 79
CID 138532486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid?
The IUPAC name of (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid (CID 161426140) is (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid?
The canonical SMILES for (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid is Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cnccn2)c1C.
What is the InChIKey of (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid?
The InChIKey is KAVRUAGZLFQHQQ-OGJPMFGRSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-18-7-8-20(11-12-26(3,17-29)25(30)31)15-22(18)10-9-21-5-4-6-23(19(21)2)24-16-27-13-14-28-24/h4-10,13-16,29H,11-12,17H2,1-3H3,(H,30,31)/b10-9+/t26-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid?
(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid has a molecular weight of 416.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid is sourced from PubChem (CID 161426140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).