(2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide

C9H20N2O3S — CID 58124542

IUPAC(2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C9H20N2O3S/c1-9(2,3)7(10)8(12)11-5-6-15(4,13)14/h7H,5-6,10H2,1-4H3,(H,11,12)/t7-/m1/s1
InChIKeyRBSKTWSIFQLGCH-SSDOTTSWSA-N
MW236.34 g/mol
LogP-0.48
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide

(2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide (PubChem CID 58124542) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide
PubChem CID58124542
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C9H20N2O3S/c1-9(2,3)7(10)8(12)11-5-6-15(4,13)14/h7H,5-6,10H2,1-4H3,(H,11,12)/t7-/m1/s1
InChIKeyRBSKTWSIFQLGCH-SSDOTTSWSA-N
XLogP-0.48
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide (CID 58124542) is (2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide is CC(C)(C)[C@H](N)C(=O)NCCS(C)(=O)=O.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide?
The InChIKey is RBSKTWSIFQLGCH-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-9(2,3)7(10)8(12)11-5-6-15(4,13)14/h7H,5-6,10H2,1-4H3,(H,11,12)/t7-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide?
(2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide has a molecular weight of 236.34 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-(2-methylsulfonylethyl)butanamide is sourced from PubChem (CID 58124542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).