3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid

C15H19NO4 — CID 82322506

IUPAC3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(CC(=O)O)NC2CC2)cc1C
InChIInChI=1S/C15H19NO4/c1-9-7-10(3-6-13(9)20-2)15(19)12(8-14(17)18)16-11-4-5-11/h3,6-7,11-12,16H,4-5,8H2,1-2H3,(H,17,18)
InChIKeyICMPFKHGOGPJCC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.78
Rot. Bonds7

About 3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid

3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid (PubChem CID 82322506) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
PubChem CID82322506
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(CC(=O)O)NC2CC2)cc1C
InChIInChI=1S/C15H19NO4/c1-9-7-10(3-6-13(9)20-2)15(19)12(8-14(17)18)16-11-4-5-11/h3,6-7,11-12,16H,4-5,8H2,1-2H3,(H,17,18)
InChIKeyICMPFKHGOGPJCC-UHFFFAOYSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
CID 82322560
4-(cyclopropylamino)-5-(4-methoxy-3-methylphenyl)-5-oxopentanoic acid
CID 82348296
3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322744
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 82349976
methyl 4-(4-methoxy-3-methylphenyl)-4-oxo-3-(propan-2-ylamino)butanoate
CID 82348268
(4-methoxy-3-methylphenyl)-[4-(methylamino)cyclohexyl]methanone
CID 116917590
methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 82348273
3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
CID 82322826
4-(cyclopropylamino)-5-hydroxy-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 82348288
N-cyclobutyl-4-methoxy-3-methylbenzamide
CID 121342416
2-hydroxy-1-(4-methoxy-3-methylphenyl)-2-phenylethanone
CID 129094735

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid (CID 82322506) is 3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid is COc1ccc(C(=O)C(CC(=O)O)NC2CC2)cc1C.
What is the InChIKey of 3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid?
The InChIKey is ICMPFKHGOGPJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9-7-10(3-6-13(9)20-2)15(19)12(8-14(17)18)16-11-4-5-11/h3,6-7,11-12,16H,4-5,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid?
3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82322506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).