2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C21H25N5O3 — CID 123776718

IUPAC2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(Cc1ccc(-c2ccc(CO)cc2)nc1)c1nn[nH]n1
InChIInChI=1S/C21H25N5O3/c1-13(2)9-18(21(28)29)17(20-23-25-26-24-20)10-15-5-8-19(22-11-15)16-6-3-14(12-27)4-7-16/h3-8,11,13,17-18,27H,9-10,12H2,1-2H3,(H,28,29)(H,23,24,25,26)
InChIKeyGOWBKBXPOXTZDT-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.83
Rot. Bonds9

About 2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 123776718) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID123776718
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(Cc1ccc(-c2ccc(CO)cc2)nc1)c1nn[nH]n1
InChIInChI=1S/C21H25N5O3/c1-13(2)9-18(21(28)29)17(20-23-25-26-24-20)10-15-5-8-19(22-11-15)16-6-3-14(12-27)4-7-16/h3-8,11,13,17-18,27H,9-10,12H2,1-2H3,(H,28,29)(H,23,24,25,26)
InChIKeyGOWBKBXPOXTZDT-UHFFFAOYSA-N
XLogP2.83
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 123776718) is 2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)C(Cc1ccc(-c2ccc(CO)cc2)nc1)c1nn[nH]n1.
What is the InChIKey of 2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is GOWBKBXPOXTZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13(2)9-18(21(28)29)17(20-23-25-26-24-20)10-15-5-8-19(22-11-15)16-6-3-14(12-27)4-7-16/h3-8,11,13,17-18,27H,9-10,12H2,1-2H3,(H,28,29)(H,23,24,25,26).
What are the key properties of 2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 395.46 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 123776718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).