4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid

C17H25NO3 — CID 64571042

IUPAC4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(C)C(C)CNC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-12(2)13(3)11-18-15(19)10-17(4,16(20)21)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyZTBPBQQCYGYMFH-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.83
Rot. Bonds7

About 4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid

4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 64571042) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID64571042
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(C)C(C)CNC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-12(2)13(3)11-18-15(19)10-17(4,16(20)21)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyZTBPBQQCYGYMFH-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 62666942
4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 54868024
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 115358232
2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid
CID 114615278
4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43529089
4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64974001
4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 17424962
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057
2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid
CID 60919544
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
(2R,4R)-2-methyl-2,4-diphenylpentanoic acid
CID 139765294
2-methyl-4-[methyl(2-methylpropyl)amino]-4-oxo-2-phenylbutanoic acid
CID 43437622

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid (CID 64571042) is 4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid is CC(C)C(C)CNC(=O)CC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is ZTBPBQQCYGYMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)13(3)11-18-15(19)10-17(4,16(20)21)14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 64571042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).