(2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid

C5H11NO4S — CID 57055819

IUPAC(2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid
SMILESC[C@@](N)(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C5H11NO4S/c1-5(6,4(7)8)3-11(2,9)10/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1
InChIKeyFDIUVFTXKSSVFY-RXMQYKEDSA-N
MW181.21 g/mol
LogP-1.17
Rot. Bonds3

About (2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid

(2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid (PubChem CID 57055819) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is (2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid
PubChem CID57055819
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name(2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid
SMILESC[C@@](N)(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C5H11NO4S/c1-5(6,4(7)8)3-11(2,9)10/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1
InChIKeyFDIUVFTXKSSVFY-RXMQYKEDSA-N
XLogP-1.17
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid?
The IUPAC name of (2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid (CID 57055819) is (2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid?
The canonical SMILES for (2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid is C[C@@](N)(CS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid?
The InChIKey is FDIUVFTXKSSVFY-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-5(6,4(7)8)3-11(2,9)10/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1.
What are the key properties of (2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid?
(2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid has a molecular weight of 181.21 g/mol, XLogP of -1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-methyl-3-methylsulfonylpropanoic acid is sourced from PubChem (CID 57055819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).