3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid

C15H19NO5 — CID 82322560

IUPAC3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(CC(=O)O)NC2CC2)cc1OC
InChIInChI=1S/C15H19NO5/c1-20-12-6-3-9(7-13(12)21-2)15(19)11(8-14(17)18)16-10-4-5-10/h3,6-7,10-11,16H,4-5,8H2,1-2H3,(H,17,18)
InChIKeyUCHIXUCWFKJPBJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.48
Rot. Bonds8

About 3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid

3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid (PubChem CID 82322560) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
PubChem CID82322560
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(CC(=O)O)NC2CC2)cc1OC
InChIInChI=1S/C15H19NO5/c1-20-12-6-3-9(7-13(12)21-2)15(19)11(8-14(17)18)16-10-4-5-10/h3,6-7,10-11,16H,4-5,8H2,1-2H3,(H,17,18)
InChIKeyUCHIXUCWFKJPBJ-UHFFFAOYSA-N
XLogP1.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 82322506
4-(cyclopropylamino)-5-(4-methoxy-3-methylphenyl)-5-oxopentanoic acid
CID 82348296
methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 82349976
3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322744
methyl 3-(cyclopropylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 82347625
3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
CID 82322826
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
[4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 13080789
1-(3-amino-4-methoxyphenyl)-2-(cyclopentylamino)propan-1-one
CID 82258397
2-(cyclopropylamino)-3-(2-methoxy-4-nitrophenoxy)propanamide
CID 62109287

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid (CID 82322560) is 3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid is COc1ccc(C(=O)C(CC(=O)O)NC2CC2)cc1OC.
What is the InChIKey of 3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid?
The InChIKey is UCHIXUCWFKJPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-20-12-6-3-9(7-13(12)21-2)15(19)11(8-14(17)18)16-10-4-5-10/h3,6-7,10-11,16H,4-5,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid?
3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82322560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).