(2S)-2-amino-4-methylpentane-1-sulfonic acid

C6H15NO3S — CID 16724649

IUPAC(2S)-2-amino-4-methylpentane-1-sulfonic acid
SMILESCC(C)C[C@H](N)CS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-5(2)3-6(7)4-11(8,9)10/h5-6H,3-4,7H2,1-2H3,(H,8,9,10)/t6-/m0/s1
InChIKeyOOPYVQHJARXFRN-LURJTMIESA-N
MW181.26 g/mol
LogP0.25
Rot. Bonds4

About (2S)-2-amino-4-methylpentane-1-sulfonic acid

(2S)-2-amino-4-methylpentane-1-sulfonic acid (PubChem CID 16724649) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentane-1-sulfonic acid
PubChem CID16724649
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name(2S)-2-amino-4-methylpentane-1-sulfonic acid
SMILESCC(C)C[C@H](N)CS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-5(2)3-6(7)4-11(8,9)10/h5-6H,3-4,7H2,1-2H3,(H,8,9,10)/t6-/m0/s1
InChIKeyOOPYVQHJARXFRN-LURJTMIESA-N
XLogP0.25
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S)-2-amino-4-methylpentane-1-sulfonic acid?
The IUPAC name of (2S)-2-amino-4-methylpentane-1-sulfonic acid (CID 16724649) is (2S)-2-amino-4-methylpentane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-amino-4-methylpentane-1-sulfonic acid?
The canonical SMILES for (2S)-2-amino-4-methylpentane-1-sulfonic acid is CC(C)C[C@H](N)CS(=O)(=O)O.
What is the InChIKey of (2S)-2-amino-4-methylpentane-1-sulfonic acid?
The InChIKey is OOPYVQHJARXFRN-LURJTMIESA-N. The full InChI is InChI=1S/C6H15NO3S/c1-5(2)3-6(7)4-11(8,9)10/h5-6H,3-4,7H2,1-2H3,(H,8,9,10)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylpentane-1-sulfonic acid?
(2S)-2-amino-4-methylpentane-1-sulfonic acid has a molecular weight of 181.26 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentane-1-sulfonic acid is sourced from PubChem (CID 16724649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).