(2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid

C11H23N3O5S — CID 70945759

IUPAC(2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid
SMILESCN(CC[C@H](N)C(=O)O)S(=O)(=O)NCC1CCOCC1
InChIInChI=1S/C11H23N3O5S/c1-14(5-2-10(12)11(15)16)20(17,18)13-8-9-3-6-19-7-4-9/h9-10,13H,2-8,12H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyQUEQJUVJUBVQJB-JTQLQIEISA-N
MW309.39 g/mol
LogP-1.02
Rot. Bonds8

About (2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid

(2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid (PubChem CID 70945759) has the molecular formula C11H23N3O5S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid
PubChem CID70945759
Molecular FormulaC11H23N3O5S
Molecular Weight309.39 g/mol
Exact Mass309.14
IUPAC Name(2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid
SMILESCN(CC[C@H](N)C(=O)O)S(=O)(=O)NCC1CCOCC1
InChIInChI=1S/C11H23N3O5S/c1-14(5-2-10(12)11(15)16)20(17,18)13-8-9-3-6-19-7-4-9/h9-10,13H,2-8,12H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyQUEQJUVJUBVQJB-JTQLQIEISA-N
XLogP-1.02
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid (CID 70945759) is (2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid is CN(CC[C@H](N)C(=O)O)S(=O)(=O)NCC1CCOCC1.
What is the InChIKey of (2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid?
The InChIKey is QUEQJUVJUBVQJB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H23N3O5S/c1-14(5-2-10(12)11(15)16)20(17,18)13-8-9-3-6-19-7-4-9/h9-10,13H,2-8,12H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid?
(2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid has a molecular weight of 309.39 g/mol, XLogP of -1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[methyl(oxan-4-ylmethylsulfamoyl)amino]butanoic acid is sourced from PubChem (CID 70945759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).