2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid

C12H27NO5S — CID 89489043

IUPAC2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid
SMILESCCC(O)CN(CCS(=O)(=O)O)CC(O)C(C)CC
InChIInChI=1S/C12H27NO5S/c1-4-10(3)12(15)9-13(8-11(14)5-2)6-7-19(16,17)18/h10-12,14-15H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyQDKKQPRPYKLMTI-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.35
Rot. Bonds10

About 2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid

2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid (PubChem CID 89489043) has the molecular formula C12H27NO5S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid
PubChem CID89489043
Molecular FormulaC12H27NO5S
Molecular Weight297.42 g/mol
Exact Mass297.16
IUPAC Name2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid
SMILESCCC(O)CN(CCS(=O)(=O)O)CC(O)C(C)CC
InChIInChI=1S/C12H27NO5S/c1-4-10(3)12(15)9-13(8-11(14)5-2)6-7-19(16,17)18/h10-12,14-15H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyQDKKQPRPYKLMTI-UHFFFAOYSA-N
XLogP0.35
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid (CID 89489043) is 2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid is CCC(O)CN(CCS(=O)(=O)O)CC(O)C(C)CC.
What is the InChIKey of 2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid?
The InChIKey is QDKKQPRPYKLMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO5S/c1-4-10(3)12(15)9-13(8-11(14)5-2)6-7-19(16,17)18/h10-12,14-15H,4-9H2,1-3H3,(H,16,17,18).
What are the key properties of 2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid?
2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid has a molecular weight of 297.42 g/mol, XLogP of 0.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxybutyl-(2-hydroxy-3-methylpentyl)amino]ethanesulfonic acid is sourced from PubChem (CID 89489043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).