(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid

C8H17NO4S2 — CID 106442436

IUPAC(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid
SMILESCC(C)(SCCS(C)(=O)=O)[C@H](N)C(=O)O
InChIInChI=1S/C8H17NO4S2/c1-8(2,6(9)7(10)11)14-4-5-15(3,12)13/h6H,4-5,9H2,1-3H3,(H,10,11)/t6-/m1/s1
InChIKeyGEIJRSPCWIMQHA-ZCFIWIBFSA-N
MW255.36 g/mol
LogP-0.05
Rot. Bonds6

About (2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid

(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid (PubChem CID 106442436) has the molecular formula C8H17NO4S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid
PubChem CID106442436
Molecular FormulaC8H17NO4S2
Molecular Weight255.36 g/mol
Exact Mass255.06
IUPAC Name(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid
SMILESCC(C)(SCCS(C)(=O)=O)[C@H](N)C(=O)O
InChIInChI=1S/C8H17NO4S2/c1-8(2,6(9)7(10)11)14-4-5-15(3,12)13/h6H,4-5,9H2,1-3H3,(H,10,11)/t6-/m1/s1
InChIKeyGEIJRSPCWIMQHA-ZCFIWIBFSA-N
XLogP-0.05
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid (CID 106442436) is (2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid is CC(C)(SCCS(C)(=O)=O)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid?
The InChIKey is GEIJRSPCWIMQHA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H17NO4S2/c1-8(2,6(9)7(10)11)14-4-5-15(3,12)13/h6H,4-5,9H2,1-3H3,(H,10,11)/t6-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid?
(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid has a molecular weight of 255.36 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid is sourced from PubChem (CID 106442436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).