3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid

C11H22N2O5S — CID 65224210

IUPAC3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid
SMILESCC(CS(C)(=O)=O)NC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O5S/c1-7(2)9(10(14)15)5-12-11(16)13-8(3)6-19(4,17)18/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)
InChIKeyIPKOLNWSKXEWHC-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.08
Rot. Bonds7

About 3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid

3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid (PubChem CID 65224210) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid
PubChem CID65224210
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid
SMILESCC(CS(C)(=O)=O)NC(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O5S/c1-7(2)9(10(14)15)5-12-11(16)13-8(3)6-19(4,17)18/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)
InChIKeyIPKOLNWSKXEWHC-UHFFFAOYSA-N
XLogP0.08
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 81069676
3-methyl-2-[(4,4,4-trifluorobutan-2-ylcarbamoylamino)methyl]butanoic acid
CID 114131789
3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 66003030
3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid
CID 64631382
2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 65223478
2-[[1-(furan-2-yl)propan-2-ylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65223156
2-[[2-(dimethylsulfamoyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 106341239
2-[(carbamoylamino)methyl]-3-methylbutanoic acid
CID 65218090
2-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]-3-methylbutanoic acid
CID 79011963
2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid
CID 65219944
2-[[1-(4-chlorophenyl)ethylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65221297
2-cyclopropyl-2-(1-methylsulfonylpropan-2-ylcarbamoylamino)propanoic acid
CID 64643053

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid (CID 65224210) is 3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid is CC(CS(C)(=O)=O)NC(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid?
The InChIKey is IPKOLNWSKXEWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-7(2)9(10(14)15)5-12-11(16)13-8(3)6-19(4,17)18/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid?
3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid has a molecular weight of 294.37 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 65224210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).