(2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid

C28H23F2N3O3 — CID 70168870

IUPAC(2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C28H23F2N3O3/c1-18(28(35)36)32-27(34)25-11-2-19(15-26(25)21-5-9-24(30)10-6-21)14-22(16-33-13-12-31-17-33)20-3-7-23(29)8-4-20/h2-15,17-18H,16H2,1H3,(H,32,34)(H,35,36)/b22-14-/t18-/m0/s1
InChIKeyXSBLPOGHQXRNCG-GFHXCNCHSA-N
MW487.51 g/mol
LogP5.27
Rot. Bonds8

About (2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid

(2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid (PubChem CID 70168870) has the molecular formula C28H23F2N3O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid
PubChem CID70168870
Molecular FormulaC28H23F2N3O3
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name(2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C28H23F2N3O3/c1-18(28(35)36)32-27(34)25-11-2-19(15-26(25)21-5-9-24(30)10-6-21)14-22(16-33-13-12-31-17-33)20-3-7-23(29)8-4-20/h2-15,17-18H,16H2,1H3,(H,32,34)(H,35,36)/b22-14-/t18-/m0/s1
InChIKeyXSBLPOGHQXRNCG-GFHXCNCHSA-N
XLogP5.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.27
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

2-(4-fluorophenyl)-4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoic acid
CID 54273924
2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid
CID 18474659
4-[(Z)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoic acid
CID 18474516
methyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate
CID 54211614
(2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid
CID 70168851
2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide
CID 154122611
2-[[4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 18474545
2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide
CID 139906012
(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride
CID 70169652
methyl 2-[[3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-2-methyl-4-methylsulfanylbutanoate
CID 59117378
(2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70158985
(2S)-2-[[2-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]benzoyl]amino]-5,5-dimethyl-4-methylsulfanylhexanoic acid
CID 70210704

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid (CID 70168870) is (2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid is C[C@H](NC(=O)c1ccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)cc1-c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid?
The InChIKey is XSBLPOGHQXRNCG-GFHXCNCHSA-N. The full InChI is InChI=1S/C28H23F2N3O3/c1-18(28(35)36)32-27(34)25-11-2-19(15-26(25)21-5-9-24(30)10-6-21)14-22(16-33-13-12-31-17-33)20-3-7-23(29)8-4-20/h2-15,17-18H,16H2,1H3,(H,32,34)(H,35,36)/b22-14-/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid?
(2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid has a molecular weight of 487.51 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70168870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).