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

C24H27ClN4O4 — CID 137443966

IUPAC(2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESCc1ccc(Cl)cc1-c1ccc(C[C@H](C[C@@](C)(CCO)C(=O)O)NC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C24H27ClN4O4/c1-15-3-8-18(25)12-20(15)17-6-4-16(5-7-17)11-19(13-24(2,9-10-30)23(32)33)27-22(31)21-14-26-29-28-21/h3-8,12,14,19,30H,9-11,13H2,1-2H3,(H,27,31)(H,32,33)(H,26,28,29)/t19-,24-/m1/s1
InChIKeyQXNCYURMAZXZSI-NTKDMRAZSA-N
MW470.96 g/mol
LogP3.64
Rot. Bonds10

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

(2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid (PubChem CID 137443966) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is (2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
PubChem CID137443966
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name(2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESCc1ccc(Cl)cc1-c1ccc(C[C@H](C[C@@](C)(CCO)C(=O)O)NC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C24H27ClN4O4/c1-15-3-8-18(25)12-20(15)17-6-4-16(5-7-17)11-19(13-24(2,9-10-30)23(32)33)27-22(31)21-14-26-29-28-21/h3-8,12,14,19,30H,9-11,13H2,1-2H3,(H,27,31)(H,32,33)(H,26,28,29)/t19-,24-/m1/s1
InChIKeyQXNCYURMAZXZSI-NTKDMRAZSA-N
XLogP3.64
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.64
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
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-2-(2-pentoxyethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 139484287
(2R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-cyano-2-ethyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118253970
(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 134185587
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid
CID 134170662
methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147743
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123723008
(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 158123972
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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The IUPAC name of (2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid (CID 137443966) is (2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The canonical SMILES for (2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid is Cc1ccc(Cl)cc1-c1ccc(C[C@H](C[C@@](C)(CCO)C(=O)O)NC(=O)c2cn[nH]n2)cc1.
What is the InChIKey of (2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The InChIKey is QXNCYURMAZXZSI-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-15-3-8-18(25)12-20(15)17-6-4-16(5-7-17)11-19(13-24(2,9-10-30)23(32)33)27-22(31)21-14-26-29-28-21/h3-8,12,14,19,30H,9-11,13H2,1-2H3,(H,27,31)(H,32,33)(H,26,28,29)/t19-,24-/m1/s1.
What are the key properties of (2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid?
(2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid has a molecular weight of 470.96 g/mol, XLogP of 3.64, 10 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-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 137443966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).