ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate

C24H27FN4O6S — CID 118259134

IUPACethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
SMILESCCOC(=O)[C@@H](COS(C)(=O)=O)C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C24H27FN4O6S/c1-3-34-24(31)19(15-35-36(2,32)33)13-21(27-23(30)22-14-26-29-28-22)11-16-7-9-17(10-8-16)18-5-4-6-20(25)12-18/h4-10,12,14,19,21H,3,11,13,15H2,1-2H3,(H,27,30)(H,26,28,29)/t19-,21-/m1/s1
InChIKeyCZPMZIOKVCUYRK-TZIWHRDSSA-N
MW518.57 g/mol
LogP2.50
Rot. Bonds12

About ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate

ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate (PubChem CID 118259134) has the molecular formula C24H27FN4O6S and a molecular weight of 518.57 g/mol. Its IUPAC name is ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
PubChem CID118259134
Molecular FormulaC24H27FN4O6S
Molecular Weight518.57 g/mol
Exact Mass518.16
IUPAC Nameethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
SMILESCCOC(=O)[C@@H](COS(C)(=O)=O)C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C24H27FN4O6S/c1-3-34-24(31)19(15-35-36(2,32)33)13-21(27-23(30)22-14-26-29-28-22)11-16-7-9-17(10-8-16)18-5-4-6-20(25)12-18/h4-10,12,14,19,21H,3,11,13,15H2,1-2H3,(H,27,30)(H,26,28,29)/t19-,21-/m1/s1
InChIKeyCZPMZIOKVCUYRK-TZIWHRDSSA-N
XLogP2.50
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259135
ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261056
ethyl (2R,4R)-2-(methanesulfonamido)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261060
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 134185587
methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 131991525
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-cyanoethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 135157674
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate
CID 129147807
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147696
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 134462520
methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147743
ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate
CID 163563514

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate?
The IUPAC name of ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate (CID 118259134) is ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate.
What is the SMILES notation for ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate?
The canonical SMILES for ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate is CCOC(=O)[C@@H](COS(C)(=O)=O)C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cn[nH]n1.
What is the InChIKey of ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate?
The InChIKey is CZPMZIOKVCUYRK-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H27FN4O6S/c1-3-34-24(31)19(15-35-36(2,32)33)13-21(27-23(30)22-14-26-29-28-22)11-16-7-9-17(10-8-16)18-5-4-6-20(25)12-18/h4-10,12,14,19,21H,3,11,13,15H2,1-2H3,(H,27,30)(H,26,28,29)/t19-,21-/m1/s1.
What are the key properties of ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate?
ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate has a molecular weight of 518.57 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate is sourced from PubChem (CID 118259134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).