[(2S)-4-amino-2-hydroxybutyl] methanesulfonate

C5H13NO4S — CID 18649517

IUPAC[(2S)-4-amino-2-hydroxybutyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)CCN
InChIInChI=1S/C5H13NO4S/c1-11(8,9)10-4-5(7)2-3-6/h5,7H,2-4,6H2,1H3/t5-/m0/s1
InChIKeyJOTZXKBMJSFTCI-YFKPBYRVSA-N
MW183.23 g/mol
LogP-1.33
Rot. Bonds5

About [(2S)-4-amino-2-hydroxybutyl] methanesulfonate

[(2S)-4-amino-2-hydroxybutyl] methanesulfonate (PubChem CID 18649517) has the molecular formula C5H13NO4S and a molecular weight of 183.23 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-4-amino-2-hydroxybutyl] methanesulfonate
PubChem CID18649517
Molecular FormulaC5H13NO4S
Molecular Weight183.23 g/mol
Exact Mass183.06
IUPAC Name[(2S)-4-amino-2-hydroxybutyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)CCN
InChIInChI=1S/C5H13NO4S/c1-11(8,9)10-4-5(7)2-3-6/h5,7H,2-4,6H2,1H3/t5-/m0/s1
InChIKeyJOTZXKBMJSFTCI-YFKPBYRVSA-N
XLogP-1.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-2-hydroxybutyl] methanesulfonate?
The IUPAC name of [(2S)-4-amino-2-hydroxybutyl] methanesulfonate (CID 18649517) is [(2S)-4-amino-2-hydroxybutyl] methanesulfonate.
What is the SMILES notation for [(2S)-4-amino-2-hydroxybutyl] methanesulfonate?
The canonical SMILES for [(2S)-4-amino-2-hydroxybutyl] methanesulfonate is CS(=O)(=O)OC[C@@H](O)CCN.
What is the InChIKey of [(2S)-4-amino-2-hydroxybutyl] methanesulfonate?
The InChIKey is JOTZXKBMJSFTCI-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H13NO4S/c1-11(8,9)10-4-5(7)2-3-6/h5,7H,2-4,6H2,1H3/t5-/m0/s1.
What are the key properties of [(2S)-4-amino-2-hydroxybutyl] methanesulfonate?
[(2S)-4-amino-2-hydroxybutyl] methanesulfonate has a molecular weight of 183.23 g/mol, XLogP of -1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-amino-2-hydroxybutyl] methanesulfonate is sourced from PubChem (CID 18649517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).