(2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid

C11H22N2O5S — CID 170769772

IUPAC(2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(C)(C)C(=O)OC
InChIInChI=1S/C11H22N2O5S/c1-11(2,10(16)18-3)5-7-19(13,17)6-4-8(12)9(14)15/h8,13H,4-7,12H2,1-3H3,(H,14,15)/t8-,19?/m0/s1
InChIKeyFBDGZJHXOHEHNT-LQABBHMDSA-N
MW294.37 g/mol
LogP0.42
Rot. Bonds8

About (2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid (PubChem CID 170769772) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid
PubChem CID170769772
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(C)(C)C(=O)OC
InChIInChI=1S/C11H22N2O5S/c1-11(2,10(16)18-3)5-7-19(13,17)6-4-8(12)9(14)15/h8,13H,4-7,12H2,1-3H3,(H,14,15)/t8-,19?/m0/s1
InChIKeyFBDGZJHXOHEHNT-LQABBHMDSA-N
XLogP0.42
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid (CID 170769772) is (2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(C)(C)C(=O)OC.
What is the InChIKey of (2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid?
The InChIKey is FBDGZJHXOHEHNT-LQABBHMDSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-11(2,10(16)18-3)5-7-19(13,17)6-4-8(12)9(14)15/h8,13H,4-7,12H2,1-3H3,(H,14,15)/t8-,19?/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid has a molecular weight of 294.37 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(4-methoxy-3,3-dimethyl-4-oxobutyl)sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170769772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).