3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid

C9H18N2O5S — CID 119169796

IUPAC3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CN(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O5S/c1-6(2)8(9(13)14)10-7(12)5-11(3)17(4,15)16/h6,8H,5H2,1-4H3,(H,10,12)(H,13,14)
InChIKeyIBJSIZNTVJXYID-UHFFFAOYSA-N
MW266.32 g/mol
LogP-0.90
Rot. Bonds6

About 3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid

3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid (PubChem CID 119169796) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
PubChem CID119169796
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CN(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O5S/c1-6(2)8(9(13)14)10-7(12)5-11(3)17(4,15)16/h6,8H,5H2,1-4H3,(H,10,12)(H,13,14)
InChIKeyIBJSIZNTVJXYID-UHFFFAOYSA-N
XLogP-0.90
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-methyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119369262
2-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]acetamide
CID 30464380
N-hydroxy-2-[methyl(methylsulfonyl)amino]acetamide
CID 130678622
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475
(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 103804185
2-[methyl(methylsulfonyl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 43906894
2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid
CID 119197817
2-[methyl(methylsulfonyl)amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30464802
2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]propanoic acid
CID 119348539
N-[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 51937630
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464739

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid (CID 119169796) is 3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid is CC(C)C(NC(=O)CN(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid?
The InChIKey is IBJSIZNTVJXYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-6(2)8(9(13)14)10-7(12)5-11(3)17(4,15)16/h6,8H,5H2,1-4H3,(H,10,12)(H,13,14).
What are the key properties of 3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid?
3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid has a molecular weight of 266.32 g/mol, XLogP of -0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 119169796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).