3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid

C10H20N2O6S — CID 66003030

IUPAC3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CS(C)(=O)=O)NC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C10H20N2O6S/c1-7(5-19(3,17)18)12-9(15)11-6-10(2,16)4-8(13)14/h7,16H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)
InChIKeyZPITXNZKWUBMPB-UHFFFAOYSA-N
MW296.35 g/mol
LogP-1.06
Rot. Bonds7

About 3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid

3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid (PubChem CID 66003030) has the molecular formula C10H20N2O6S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
PubChem CID66003030
Molecular FormulaC10H20N2O6S
Molecular Weight296.35 g/mol
Exact Mass296.10
IUPAC Name3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CS(C)(=O)=O)NC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C10H20N2O6S/c1-7(5-19(3,17)18)12-9(15)11-6-10(2,16)4-8(13)14/h7,16H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)
InChIKeyZPITXNZKWUBMPB-UHFFFAOYSA-N
XLogP-1.06
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(hexan-2-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001833
3-hydroxy-4-[(4-methoxy-4-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 114283963
3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid
CID 66001615
3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 66002819
3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 81069676
3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517700
3-methyl-2-[(1-methylsulfonylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65224210
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
4-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]pentanoic acid
CID 79556227
3-hydroxy-3-methyl-4-(2-methylbutylcarbamoylamino)butanoic acid
CID 66003618
3-hydroxy-4-(methanesulfonamido)-3-methylbutanoic acid
CID 66003148
3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106038878

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid (CID 66003030) is 3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid is CC(CS(C)(=O)=O)NC(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is ZPITXNZKWUBMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6S/c1-7(5-19(3,17)18)12-9(15)11-6-10(2,16)4-8(13)14/h7,16H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15).
What are the key properties of 3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid?
3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 296.35 g/mol, XLogP of -1.06, 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-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 66003030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).