4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid

C16H20N2O3 — CID 63223027

IUPAC4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(CC#N)N(C)C(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-12(9-10-17)18(3)14(19)11-16(2,15(20)21)13-7-5-4-6-8-13/h4-8,12H,9,11H2,1-3H3,(H,20,21)
InChIKeyANNPOTPCTFHNDY-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.18
Rot. Bonds6

About 4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid

4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 63223027) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID63223027
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(CC#N)N(C)C(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-12(9-10-17)18(3)14(19)11-16(2,15(20)21)13-7-5-4-6-8-13/h4-8,12H,9,11H2,1-3H3,(H,20,21)
InChIKeyANNPOTPCTFHNDY-UHFFFAOYSA-N
XLogP2.18
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide
CID 95329458
2-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 115985474
2-methyl-4-[methyl(2-methylpropyl)amino]-4-oxo-2-phenylbutanoic acid
CID 43437622
4-[1-cyanopropan-2-yl(methyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 63223026
4-[butan-2-yl(ethyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43437636
2-methyl-4-[methyl(3-methylbutyl)amino]-4-oxo-2-phenylbutanoic acid
CID 60948204
2-methyl-4-oxo-2-phenyl-4-[propan-2-yl(propyl)amino]butanoic acid
CID 43437606
N-(1-cyanopropan-2-yl)-3-methoxy-N,3-dimethylbutanamide
CID 103020178
(2R)-2-amino-N-(1-cyanopropan-2-yl)-N-methyl-2-phenylacetamide
CID 55174347
N-(1-cyanopropan-2-yl)-N-methyl-2-(2-methylphenyl)acetamide
CID 63224539
2-(2-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63222105
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid (CID 63223027) is 4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid is CC(CC#N)N(C)C(=O)CC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is ANNPOTPCTFHNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(9-10-17)18(3)14(19)11-16(2,15(20)21)13-7-5-4-6-8-13/h4-8,12H,9,11H2,1-3H3,(H,20,21).
What are the key properties of 4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid?
4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 63223027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).