3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid

C14H19NO3 — CID 82322375

IUPAC3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCNC(CC(=O)O)C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-9(2)10-4-6-11(7-5-10)14(18)12(15-3)8-13(16)17/h4-7,9,12,15H,8H2,1-3H3,(H,16,17)
InChIKeyIMZFNBLGYSDYCC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.06
Rot. Bonds6

About 3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid

3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (PubChem CID 82322375) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
PubChem CID82322375
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCNC(CC(=O)O)C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H19NO3/c1-9(2)10-4-6-11(7-5-10)14(18)12(15-3)8-13(16)17/h4-7,9,12,15H,8H2,1-3H3,(H,16,17)
InChIKeyIMZFNBLGYSDYCC-UHFFFAOYSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366
3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322368
4-(ethylamino)-5-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 82347835
4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322816
3-(diethylaminomethyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82098878
5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349312
(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 94425342
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 82322813
2,2-difluoro-1-(4-propan-2-ylphenyl)ethanone
CID 91636257
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (CID 82322375) is 3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is CNC(CC(=O)O)C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The InChIKey is IMZFNBLGYSDYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)10-4-6-11(7-5-10)14(18)12(15-3)8-13(16)17/h4-7,9,12,15H,8H2,1-3H3,(H,16,17).
What are the key properties of 3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 82322375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).