[(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride

C9H22ClNO3S — CID 173271683

IUPAC[(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride
SMILESC[C@@H]([C@@H](N)COS(C)(=O)=O)C(C)(C)C.Cl
InChIInChI=1S/C9H21NO3S.ClH/c1-7(9(2,3)4)8(10)6-13-14(5,11)12;/h7-8H,6,10H2,1-5H3;1H/t7-,8-;/m0./s1
InChIKeyWXYYEFOOPCQFOE-WSZWBAFRSA-N
MW259.80 g/mol
LogP1.39
Rot. Bonds4

About [(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride

[(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride (PubChem CID 173271683) has the molecular formula C9H22ClNO3S and a molecular weight of 259.80 g/mol. Its IUPAC name is [(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride
PubChem CID173271683
Molecular FormulaC9H22ClNO3S
Molecular Weight259.80 g/mol
Exact Mass259.10
IUPAC Name[(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride
SMILESC[C@@H]([C@@H](N)COS(C)(=O)=O)C(C)(C)C.Cl
InChIInChI=1S/C9H21NO3S.ClH/c1-7(9(2,3)4)8(10)6-13-14(5,11)12;/h7-8H,6,10H2,1-5H3;1H/t7-,8-;/m0./s1
InChIKeyWXYYEFOOPCQFOE-WSZWBAFRSA-N
XLogP1.39
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride?
The IUPAC name of [(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride (CID 173271683) is [(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride?
The canonical SMILES for [(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride is C[C@@H]([C@@H](N)COS(C)(=O)=O)C(C)(C)C.Cl.
What is the InChIKey of [(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride?
The InChIKey is WXYYEFOOPCQFOE-WSZWBAFRSA-N. The full InChI is InChI=1S/C9H21NO3S.ClH/c1-7(9(2,3)4)8(10)6-13-14(5,11)12;/h7-8H,6,10H2,1-5H3;1H/t7-,8-;/m0./s1.
What are the key properties of [(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride?
[(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride has a molecular weight of 259.80 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-amino-3,4,4-trimethylpentyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 173271683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).