3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid

C9H18N2O6S — CID 66001615

IUPAC3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid
SMILESCC(O)(CNC(=O)NCCS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C9H18N2O6S/c1-9(15,5-7(12)13)6-11-8(14)10-3-4-18(2,16)17/h15H,3-6H2,1-2H3,(H,12,13)(H2,10,11,14)
InChIKeyIKAVSOGMSOAVSH-UHFFFAOYSA-N
MW282.32 g/mol
LogP-1.44
Rot. Bonds7

About 3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid

3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid (PubChem CID 66001615) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid
PubChem CID66001615
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid
SMILESCC(O)(CNC(=O)NCCS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C9H18N2O6S/c1-9(15,5-7(12)13)6-11-8(14)10-3-4-18(2,16)17/h15H,3-6H2,1-2H3,(H,12,13)(H2,10,11,14)
InChIKeyIKAVSOGMSOAVSH-UHFFFAOYSA-N
XLogP-1.44
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 66003030
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106038878
3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517700
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 66001000
4-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003778
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791
4-(2-cyclopentyloxyethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002250
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
3-hydroxy-4-(methanesulfonamido)-3-methylbutanoic acid
CID 66003148
3-hydroxy-3-methyl-4-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 114187991
4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66003041

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid (CID 66001615) is 3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid is CC(O)(CNC(=O)NCCS(C)(=O)=O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid?
The InChIKey is IKAVSOGMSOAVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-9(15,5-7(12)13)6-11-8(14)10-3-4-18(2,16)17/h15H,3-6H2,1-2H3,(H,12,13)(H2,10,11,14).
What are the key properties of 3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid?
3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid has a molecular weight of 282.32 g/mol, XLogP of -1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 66001615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).