2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C27H28FNO3 — CID 155159650

IUPAC2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(CNC(C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cccc(F)c2)c1C
InChIInChI=1S/C27H28FNO3/c1-18-10-11-20(16-29-27(3,17-30)26(31)32)14-22(18)13-12-21-6-5-9-25(19(21)2)23-7-4-8-24(28)15-23/h4-15,29-30H,16-17H2,1-3H3,(H,31,32)/b13-12+
InChIKeyTYZMBSHIIUIWOH-OUKQBFOZSA-N
MW433.52 g/mol
LogP5.21
Rot. Bonds8

About 2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 155159650) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID155159650
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(CNC(C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cccc(F)c2)c1C
InChIInChI=1S/C27H28FNO3/c1-18-10-11-20(16-29-27(3,17-30)26(31)32)14-22(18)13-12-21-6-5-9-25(19(21)2)23-7-4-8-24(28)15-23/h4-15,29-30H,16-17H2,1-3H3,(H,31,32)/b13-12+
InChIKeyTYZMBSHIIUIWOH-OUKQBFOZSA-N
XLogP5.21
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Propanediol, 2-methyl-2-((1-phenanthrenylmethyl)amino)-, hydrochloride
CID 149660
1,3-Propanediol, 2-methyl-2-((4-phenanthrenylmethyl)amino)-, hydrochloride
CID 150413
1,3-Propanediol, 2-methyl-2-((3-phenanthrenylmethyl)amino)-, hydrochloride
CID 150415
1,3-Propanediol, 2-methyl-2-((9-phenanthrenylmethyl)amino)-, hydrochloride
CID 150417
1,3-Propanediol, 2-methyl-2-((2-phenanthrenylmethyl)amino)-, hydrochloride
CID 150419
1,3-Propanediol, 2-((1-anthracenylmethyl)amino)-2-methyl-, hydrochloride
CID 150421
2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
CID 147608106
(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 147980044
(2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 147980045
2-[[3-[2-(2-Methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 149456471
2-[[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 149621262
3-hydroxy-2-(hydroxymethyl)-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 149838076

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 155159650) is 2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1ccc(CNC(C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cccc(F)c2)c1C.
What is the InChIKey of 2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is TYZMBSHIIUIWOH-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-18-10-11-20(16-29-27(3,17-30)26(31)32)14-22(18)13-12-21-6-5-9-25(19(21)2)23-7-4-8-24(28)15-23/h4-15,29-30H,16-17H2,1-3H3,(H,31,32)/b13-12+.
What are the key properties of 2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 433.52 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 155159650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).