3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid

C7H14N2O4 — CID 66003379

IUPAC3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
SMILESCNC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C7H14N2O4/c1-7(13,3-5(10)11)4-9-6(12)8-2/h13H,3-4H2,1-2H3,(H,10,11)(H2,8,9,12)
InChIKeyCPQPKEKIBGSOTF-UHFFFAOYSA-N
MW190.20 g/mol
LogP-0.86
Rot. Bonds4

About 3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid

3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid (PubChem CID 66003379) has the molecular formula C7H14N2O4 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
PubChem CID66003379
Molecular FormulaC7H14N2O4
Molecular Weight190.20 g/mol
Exact Mass190.10
IUPAC Name3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
SMILESCNC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C7H14N2O4/c1-7(13,3-5(10)11)4-9-6(12)8-2/h13H,3-4H2,1-2H3,(H,10,11)(H2,8,9,12)
InChIKeyCPQPKEKIBGSOTF-UHFFFAOYSA-N
XLogP-0.86
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-ethylpentan-3-ylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66003041
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
4-(dimethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002994
3-hydroxy-3-methyl-4-(2-methylsulfonylethylcarbamoylamino)butanoic acid
CID 66001615
3-hydroxy-3-methyl-4-(2-methylbutylcarbamoylamino)butanoic acid
CID 66003618
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-(piperidin-4-ylcarbamoylamino)butanoic acid
CID 66003003
3-hydroxy-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 66002819
3-hydroxy-3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 66003030
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid (CID 66003379) is 3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid is CNC(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid?
The InChIKey is CPQPKEKIBGSOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4/c1-7(13,3-5(10)11)4-9-6(12)8-2/h13H,3-4H2,1-2H3,(H,10,11)(H2,8,9,12).
What are the key properties of 3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid?
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid has a molecular weight of 190.20 g/mol, XLogP of -0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid is sourced from PubChem (CID 66003379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).