2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C16H17NO3S — CID 54767892

IUPAC2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C16H17NO3S/c1-16(2,15(19)20)21-14-7-8-17-9-13(14)12-5-3-11(10-18)4-6-12/h3-9,18H,10H2,1-2H3,(H,19,20)
InChIKeyLHARACJPXRKSLP-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.20
Rot. Bonds5

About 2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 54767892) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID54767892
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C16H17NO3S/c1-16(2,15(19)20)21-14-7-8-17-9-13(14)12-5-3-11(10-18)4-6-12/h3-9,18H,10H2,1-2H3,(H,19,20)
InChIKeyLHARACJPXRKSLP-UHFFFAOYSA-N
XLogP3.20
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic 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-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 54767892) is 2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(CO)cc1)C(=O)O.
What is the InChIKey of 2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is LHARACJPXRKSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-16(2,15(19)20)21-14-7-8-17-9-13(14)12-5-3-11(10-18)4-6-12/h3-9,18H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 54767892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).