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

C9H17NO6S — CID 104517700

IUPAC3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(C(=O)NCC(C)(O)CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H17NO6S/c1-6(17(3,15)16)8(13)10-5-9(2,14)4-7(11)12/h6,14H,4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyFUIFBPCNFDIJQA-UHFFFAOYSA-N
MW267.30 g/mol
LogP-1.24
Rot. Bonds6

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

3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid (PubChem CID 104517700) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
PubChem CID104517700
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(C(=O)NCC(C)(O)CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H17NO6S/c1-6(17(3,15)16)8(13)10-5-9(2,14)4-7(11)12/h6,14H,4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyFUIFBPCNFDIJQA-UHFFFAOYSA-N
XLogP-1.24
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid
CID 66001615
4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003555
3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 66003030
3-hydroxy-4-(methanesulfonamido)-3-methylbutanoic acid
CID 66003148
N-(4-bromo-2,2-dimethylbutyl)-2-methylsulfonylpropanamide
CID 106143542
3-hydroxy-3-methyl-4-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106038878
4-[(3-amino-2-methoxypropanoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 106113077
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 115924085
N-(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115582870
methyl 2-(2-methylsulfonylpropanoylamino)acetate
CID 115582753
4-(dimethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002994

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid (CID 104517700) is 3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid is CC(C(=O)NCC(C)(O)CC(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid?
The InChIKey is FUIFBPCNFDIJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-6(17(3,15)16)8(13)10-5-9(2,14)4-7(11)12/h6,14H,4-5H2,1-3H3,(H,10,13)(H,11,12).
What are the key properties of 3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid?
3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid has a molecular weight of 267.30 g/mol, XLogP of -1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid is sourced from PubChem (CID 104517700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).