(2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid

C7H15NO3S — CID 163337777

IUPAC(2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid
SMILESCN(C)[C@@H](CCS(C)=O)C(=O)O
InChIInChI=1S/C7H15NO3S/c1-8(2)6(7(9)10)4-5-12(3)11/h6H,4-5H2,1-3H3,(H,9,10)/t6-,12?/m0/s1
InChIKeyDCWRIRBRXUCSSF-RLWMBFFFSA-N
MW193.27 g/mol
LogP-0.23
Rot. Bonds5

About (2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid

(2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid (PubChem CID 163337777) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid
PubChem CID163337777
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name(2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid
SMILESCN(C)[C@@H](CCS(C)=O)C(=O)O
InChIInChI=1S/C7H15NO3S/c1-8(2)6(7(9)10)4-5-12(3)11/h6H,4-5H2,1-3H3,(H,9,10)/t6-,12?/m0/s1
InChIKeyDCWRIRBRXUCSSF-RLWMBFFFSA-N
XLogP-0.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid?
The IUPAC name of (2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid (CID 163337777) is (2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid is CN(C)[C@@H](CCS(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid?
The InChIKey is DCWRIRBRXUCSSF-RLWMBFFFSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-8(2)6(7(9)10)4-5-12(3)11/h6H,4-5H2,1-3H3,(H,9,10)/t6-,12?/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid?
(2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid has a molecular weight of 193.27 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 163337777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).