2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid

C9H19NO3 — CID 62817674

IUPAC2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(CCCCO)C(C)(C)C(=O)O
InChIInChI=1S/C9H19NO3/c1-9(2,8(12)13)10(3)6-4-5-7-11/h11H,4-7H2,1-3H3,(H,12,13)
InChIKeyVMVRXLIGIDXQMU-UHFFFAOYSA-N
MW189.25 g/mol
LogP0.55
Rot. Bonds6

About 2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid

2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 62817674) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid
PubChem CID62817674
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(CCCCO)C(C)(C)C(=O)O
InChIInChI=1S/C9H19NO3/c1-9(2,8(12)13)10(3)6-4-5-7-11/h11H,4-7H2,1-3H3,(H,12,13)
InChIKeyVMVRXLIGIDXQMU-UHFFFAOYSA-N
XLogP0.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid (CID 62817674) is 2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid is CN(CCCCO)C(C)(C)C(=O)O.
What is the InChIKey of 2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is VMVRXLIGIDXQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-9(2,8(12)13)10(3)6-4-5-7-11/h11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid?
2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 189.25 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxybutyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62817674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).