4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid

C15H18N2O3 — CID 62666942

IUPAC4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(C#N)CNC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H18N2O3/c1-11(9-16)10-17-13(18)8-15(2,14(19)20)12-6-4-3-5-7-12/h3-7,11H,8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYORJOEXTQFKJMH-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.69
Rot. Bonds6

About 4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid

4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 62666942) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID62666942
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(C#N)CNC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H18N2O3/c1-11(9-16)10-17-13(18)8-15(2,14(19)20)12-6-4-3-5-7-12/h3-7,11H,8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYORJOEXTQFKJMH-UHFFFAOYSA-N
XLogP1.69
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64571042
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
2-(2-cyanopropylcarbamoyl)benzoic acid
CID 62666773
4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43529089
4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64974001
4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 63223027
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
N-(2-cyanopropyl)-2-methoxy-2-phenylacetamide
CID 62653112

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid (CID 62666942) is 4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid is CC(C#N)CNC(=O)CC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is YORJOEXTQFKJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(9-16)10-17-13(18)8-15(2,14(19)20)12-6-4-3-5-7-12/h3-7,11H,8,10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanopropylamino)-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 62666942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).