(2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid

C7H16N2O3S — CID 20639634

IUPAC(2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid
SMILES[H]N=S(C)(=O)CC[C@@](N)(CC)C(=O)O
InChIInChI=1S/C7H16N2O3S/c1-3-7(8,6(10)11)4-5-13(2,9)12/h9H,3-5,8H2,1-2H3,(H,10,11)/t7-,13?/m0/s1
InChIKeyYAFHJNXECLHMKP-OGUFLRPBSA-N
MW208.28 g/mol
LogP0.25
Rot. Bonds5

About (2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid

(2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid (PubChem CID 20639634) has the molecular formula C7H16N2O3S and a molecular weight of 208.28 g/mol. Its IUPAC name is (2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid
PubChem CID20639634
Molecular FormulaC7H16N2O3S
Molecular Weight208.28 g/mol
Exact Mass208.09
IUPAC Name(2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid
SMILES[H]N=S(C)(=O)CC[C@@](N)(CC)C(=O)O
InChIInChI=1S/C7H16N2O3S/c1-3-7(8,6(10)11)4-5-13(2,9)12/h9H,3-5,8H2,1-2H3,(H,10,11)/t7-,13?/m0/s1
InChIKeyYAFHJNXECLHMKP-OGUFLRPBSA-N
XLogP0.25
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid?
The IUPAC name of (2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid (CID 20639634) is (2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid is [H]N=S(C)(=O)CC[C@@](N)(CC)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid?
The InChIKey is YAFHJNXECLHMKP-OGUFLRPBSA-N. The full InChI is InChI=1S/C7H16N2O3S/c1-3-7(8,6(10)11)4-5-13(2,9)12/h9H,3-5,8H2,1-2H3,(H,10,11)/t7-,13?/m0/s1.
What are the key properties of (2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid?
(2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid has a molecular weight of 208.28 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-ethyl-4-(methylsulfonimidoyl)butanoic acid is sourced from PubChem (CID 20639634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).