(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid

C22H23FN4O4 — CID 134185587

IUPAC(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESCC(CO)(C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cn[nH]n1)C(=O)O
InChIInChI=1S/C22H23FN4O4/c1-22(13-28,21(30)31)11-18(25-20(29)19-12-24-27-26-19)9-14-5-7-15(8-6-14)16-3-2-4-17(23)10-16/h2-8,10,12,18,28H,9,11,13H2,1H3,(H,25,29)(H,30,31)(H,24,26,27)/t18-,22?/m1/s1
InChIKeyZWBWIQRYNATOPM-ZZWBGTBQSA-N
MW426.45 g/mol
LogP2.43
Rot. Bonds9

About (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid

(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid (PubChem CID 134185587) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
PubChem CID134185587
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESCC(CO)(C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cn[nH]n1)C(=O)O
InChIInChI=1S/C22H23FN4O4/c1-22(13-28,21(30)31)11-18(25-20(29)19-12-24-27-26-19)9-14-5-7-15(8-6-14)16-3-2-4-17(23)10-16/h2-8,10,12,18,28H,9,11,13H2,1H3,(H,25,29)(H,30,31)(H,24,26,27)/t18-,22?/m1/s1
InChIKeyZWBWIQRYNATOPM-ZZWBGTBQSA-N
XLogP2.43
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123412093
butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 134262807
(2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid
CID 162193345
ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259135
(2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 137443966
ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259134
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-2-(2-pentoxyethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 139484287
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
(2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118253970
CID 159371507
CID 159371507
ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261056

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The IUPAC name of (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid (CID 134185587) is (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid.
What is the SMILES notation for (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The canonical SMILES for (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid is CC(CO)(C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cn[nH]n1)C(=O)O.
What is the InChIKey of (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The InChIKey is ZWBWIQRYNATOPM-ZZWBGTBQSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-22(13-28,21(30)31)11-18(25-20(29)19-12-24-27-26-19)9-14-5-7-15(8-6-14)16-3-2-4-17(23)10-16/h2-8,10,12,18,28H,9,11,13H2,1H3,(H,25,29)(H,30,31)(H,24,26,27)/t18-,22?/m1/s1.
What are the key properties of (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?
(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid has a molecular weight of 426.45 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 134185587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).