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

C23H26N4O4 — CID 123412093

IUPAC2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESCc1ccccc1-c1ccc(CC(CC(C)(CO)C(=O)O)NC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C23H26N4O4/c1-15-5-3-4-6-19(15)17-9-7-16(8-10-17)11-18(12-23(2,14-28)22(30)31)25-21(29)20-13-24-27-26-20/h3-10,13,18,28H,11-12,14H2,1-2H3,(H,25,29)(H,30,31)(H,24,26,27)
InChIKeyQJLUIHPKHHPQJB-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.59
Rot. Bonds9

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

2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid (PubChem CID 123412093) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
PubChem CID123412093
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESCc1ccccc1-c1ccc(CC(CC(C)(CO)C(=O)O)NC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C23H26N4O4/c1-15-5-3-4-6-19(15)17-9-7-16(8-10-17)11-18(12-23(2,14-28)22(30)31)25-21(29)20-13-24-27-26-20/h3-10,13,18,28H,11-12,14H2,1-2H3,(H,25,29)(H,30,31)(H,24,26,27)
InChIKeyQJLUIHPKHHPQJB-UHFFFAOYSA-N
XLogP2.59
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The IUPAC name of 2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid (CID 123412093) is 2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The canonical SMILES for 2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid is Cc1ccccc1-c1ccc(CC(CC(C)(CO)C(=O)O)NC(=O)c2cn[nH]n2)cc1.
What is the InChIKey of 2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The InChIKey is QJLUIHPKHHPQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-5-3-4-6-19(15)17-9-7-16(8-10-17)11-18(12-23(2,14-28)22(30)31)25-21(29)20-13-24-27-26-20/h3-10,13,18,28H,11-12,14H2,1-2H3,(H,25,29)(H,30,31)(H,24,26,27).
What are the key properties of 2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid has a molecular weight of 422.49 g/mol, XLogP of 2.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 123412093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).