2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid

C12H18N2O3 — CID 19876549

IUPAC2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)C(C)(O)c1cnccn1
InChIInChI=1S/C12H18N2O3/c1-4-8(2)10(11(15)16)12(3,17)9-7-13-5-6-14-9/h5-8,10,17H,4H2,1-3H3,(H,15,16)
InChIKeyLSQGJZMLFFGAKX-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.43
Rot. Bonds5

About 2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid

2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid (PubChem CID 19876549) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid
PubChem CID19876549
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)C(C)(O)c1cnccn1
InChIInChI=1S/C12H18N2O3/c1-4-8(2)10(11(15)16)12(3,17)9-7-13-5-6-14-9/h5-8,10,17H,4H2,1-3H3,(H,15,16)
InChIKeyLSQGJZMLFFGAKX-UHFFFAOYSA-N
XLogP1.43
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid?
The IUPAC name of 2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid (CID 19876549) is 2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid.
What is the SMILES notation for 2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid?
The canonical SMILES for 2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid is CCC(C)C(C(=O)O)C(C)(O)c1cnccn1.
What is the InChIKey of 2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid?
The InChIKey is LSQGJZMLFFGAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-8(2)10(11(15)16)12(3,17)9-7-13-5-6-14-9/h5-8,10,17H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid?
2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-1-pyrazin-2-ylethyl)-3-methylpentanoic acid is sourced from PubChem (CID 19876549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).