(2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C24H23F2N3O3S — CID 70158985

IUPAC(2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(/C=C/Cn2ccnc2)cc1-c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C24H23F2N3O3S/c1-33-12-8-22(24(31)32)28-23(30)19-6-4-16(3-2-10-29-11-9-27-15-29)13-20(19)18-7-5-17(25)14-21(18)26/h2-7,9,11,13-15,22H,8,10,12H2,1H3,(H,28,30)(H,31,32)/b3-2+/t22-/m0/s1
InChIKeyAZJHZBZBKQRUDT-ZZTDINLMSA-N
MW471.53 g/mol
LogP4.48
Rot. Bonds10

About (2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70158985) has the molecular formula C24H23F2N3O3S and a molecular weight of 471.53 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID70158985
Molecular FormulaC24H23F2N3O3S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC Name(2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(/C=C/Cn2ccnc2)cc1-c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C24H23F2N3O3S/c1-33-12-8-22(24(31)32)28-23(30)19-6-4-16(3-2-10-29-11-9-27-15-29)13-20(19)18-7-5-17(25)14-21(18)26/h2-7,9,11,13-15,22H,8,10,12H2,1H3,(H,28,30)(H,31,32)/b3-2+/t22-/m0/s1
InChIKeyAZJHZBZBKQRUDT-ZZTDINLMSA-N
XLogP4.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-fluorophenyl)ethyl]-5-(3-imidazol-1-ylprop-1-enyl)-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide
CID 70157303
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 23436413
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-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
CID 70226086
CID 70226086
2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001408
(2S)-2-[[5-[1-amino-2-(4-fluorophenyl)-3-imidazol-1-ylpropyl]-2-[1-(4-fluorophenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70155529
2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 115298397
2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623232
(2S)-2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926794
(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227692

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70158985) is (2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(/C=C/Cn2ccnc2)cc1-c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AZJHZBZBKQRUDT-ZZTDINLMSA-N. The full InChI is InChI=1S/C24H23F2N3O3S/c1-33-12-8-22(24(31)32)28-23(30)19-6-4-16(3-2-10-29-11-9-27-15-29)13-20(19)18-7-5-17(25)14-21(18)26/h2-7,9,11,13-15,22H,8,10,12H2,1H3,(H,28,30)(H,31,32)/b3-2+/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 471.53 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-difluorophenyl)-4-[(E)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70158985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).