4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid

C12H23NO4 — CID 106142171

IUPAC4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CCO)CNC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H23NO4/c1-11(2,5-6-14)8-13-9(15)7-12(3,4)10(16)17/h14H,5-8H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyWLHLWHPWZSJMMG-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.01
Rot. Bonds7

About 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid

4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 106142171) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID106142171
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CCO)CNC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H23NO4/c1-11(2,5-6-14)8-13-9(15)7-12(3,4)10(16)17/h14H,5-8H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyWLHLWHPWZSJMMG-UHFFFAOYSA-N
XLogP1.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid (CID 106142171) is 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CCO)CNC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is WLHLWHPWZSJMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,5-6-14)8-13-9(15)7-12(3,4)10(16)17/h14H,5-8H2,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 106142171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).