(2S)-2-amino-4-dimethylsulfoniobutanoate

C6H13NO2S — CID 10197842

IUPAC(2S)-2-amino-4-dimethylsulfoniobutanoate
SMILESC[S+](C)CC[C@H](N)C(=O)[O-]
InChIInChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/t5-/m0/s1
InChIKeyYDBYJHTYSHBBAU-YFKPBYRVSA-N
MW163.24 g/mol
LogP-1.67
Rot. Bonds4

About (2S)-2-amino-4-dimethylsulfoniobutanoate

(2S)-2-amino-4-dimethylsulfoniobutanoate (PubChem CID 10197842) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (2S)-2-amino-4-dimethylsulfoniobutanoate.

Molecular Properties

Compound Name(2S)-2-amino-4-dimethylsulfoniobutanoate
PubChem CID10197842
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(2S)-2-amino-4-dimethylsulfoniobutanoate
SMILESC[S+](C)CC[C@H](N)C(=O)[O-]
InChIInChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/t5-/m0/s1
InChIKeyYDBYJHTYSHBBAU-YFKPBYRVSA-N
XLogP-1.67
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-dimethylsulfoniobutanoate?
The IUPAC name of (2S)-2-amino-4-dimethylsulfoniobutanoate (CID 10197842) is (2S)-2-amino-4-dimethylsulfoniobutanoate.
What is the SMILES notation for (2S)-2-amino-4-dimethylsulfoniobutanoate?
The canonical SMILES for (2S)-2-amino-4-dimethylsulfoniobutanoate is C[S+](C)CC[C@H](N)C(=O)[O-].
What is the InChIKey of (2S)-2-amino-4-dimethylsulfoniobutanoate?
The InChIKey is YDBYJHTYSHBBAU-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-dimethylsulfoniobutanoate?
(2S)-2-amino-4-dimethylsulfoniobutanoate has a molecular weight of 163.24 g/mol, XLogP of -1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-dimethylsulfoniobutanoate is sourced from PubChem (CID 10197842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).