3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid

C15H20N2O4 — CID 121336455

IUPAC3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid
SMILESCC(C)(C)O[C@H](O)n1c(CCC(=O)O)nc2ccccc21
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-11-7-5-4-6-10(11)16-12(17)8-9-13(18)19/h4-7,14,20H,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyHZIOYRDCTOBJLO-AWEZNQCLSA-N
MW292.33 g/mol
LogP2.32
Rot. Bonds5

About 3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid

3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid (PubChem CID 121336455) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid
PubChem CID121336455
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid
SMILESCC(C)(C)O[C@H](O)n1c(CCC(=O)O)nc2ccccc21
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-11-7-5-4-6-10(11)16-12(17)8-9-13(18)19/h4-7,14,20H,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyHZIOYRDCTOBJLO-AWEZNQCLSA-N
XLogP2.32
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid (CID 121336455) is 3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid is CC(C)(C)O[C@H](O)n1c(CCC(=O)O)nc2ccccc21.
What is the InChIKey of 3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid?
The InChIKey is HZIOYRDCTOBJLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-11-7-5-4-6-10(11)16-12(17)8-9-13(18)19/h4-7,14,20H,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid?
3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 121336455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).