4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid

C16H23NO4 — CID 115358232

IUPAC4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(C)(CO)CNC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-15(2,11-18)10-17-13(19)9-16(3,14(20)21)12-7-5-4-6-8-12/h4-8,18H,9-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyCHCRHFRXUCGTKA-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.55
Rot. Bonds7

About 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid

4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 115358232) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID115358232
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(C)(CO)CNC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-15(2,11-18)10-17-13(19)9-16(3,14(20)21)12-7-5-4-6-8-12/h4-8,18H,9-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyCHCRHFRXUCGTKA-UHFFFAOYSA-N
XLogP1.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 54868024
2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid
CID 114615278
4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64571042
4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43529089
4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 17424962
4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 62666942
4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64974001
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
3-hydroxy-N-(2-hydroxy-2-phenylpropyl)-3-phenylbutanamide
CID 110025392
3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120701007
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
CID 120701360

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid (CID 115358232) is 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid is CC(C)(CO)CNC(=O)CC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is CHCRHFRXUCGTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-15(2,11-18)10-17-13(19)9-16(3,14(20)21)12-7-5-4-6-8-12/h4-8,18H,9-11H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 115358232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).