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

C22H22ClFN4O4 — CID 73052912

IUPAC(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESC[C@@](CO)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O
InChIInChI=1S/C22H22ClFN4O4/c1-22(12-29,21(31)32)10-16(26-20(30)19-11-25-28-27-19)8-13-2-4-14(5-3-13)17-9-15(23)6-7-18(17)24/h2-7,9,11,16,29H,8,10,12H2,1H3,(H,26,30)(H,31,32)(H,25,27,28)/t16-,22+/m1/s1
InChIKeyBHZMNGBSTLWJRE-ZHRRBRCNSA-N
MW460.89 g/mol
LogP3.08
Rot. Bonds9

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

(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid (PubChem CID 73052912) has the molecular formula C22H22ClFN4O4 and a molecular weight of 460.89 g/mol. Its IUPAC name is (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
PubChem CID73052912
Molecular FormulaC22H22ClFN4O4
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC Name(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESC[C@@](CO)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O
InChIInChI=1S/C22H22ClFN4O4/c1-22(12-29,21(31)32)10-16(26-20(30)19-11-25-28-27-19)8-13-2-4-14(5-3-13)17-9-15(23)6-7-18(17)24/h2-7,9,11,16,29H,8,10,12H2,1H3,(H,26,30)(H,31,32)(H,25,27,28)/t16-,22+/m1/s1
InChIKeyBHZMNGBSTLWJRE-ZHRRBRCNSA-N
XLogP3.08
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-2-(2-pentoxyethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 139484287
(2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 137443966
(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 134185587
(2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118253970
2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123412093
methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147743
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
CID 122447009
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 134185583
2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123703876
(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252442
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123784356
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123723008

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The IUPAC name of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid (CID 73052912) is (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The canonical SMILES for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid is C[C@@](CO)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O.
What is the InChIKey of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The InChIKey is BHZMNGBSTLWJRE-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H22ClFN4O4/c1-22(12-29,21(31)32)10-16(26-20(30)19-11-25-28-27-19)8-13-2-4-14(5-3-13)17-9-15(23)6-7-18(17)24/h2-7,9,11,16,29H,8,10,12H2,1H3,(H,26,30)(H,31,32)(H,25,27,28)/t16-,22+/m1/s1.
What are the key properties of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid has a molecular weight of 460.89 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 73052912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).