3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid

C14H19NO4 — CID 120541337

IUPAC3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
SMILESCOCCC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-10(14(17)18)9-11-3-5-12(6-4-11)15-13(16)7-8-19-2/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDMCVESIJLBKEGM-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.92
Rot. Bonds7

About 3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid

3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid (PubChem CID 120541337) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
PubChem CID120541337
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
SMILESCOCCC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-10(14(17)18)9-11-3-5-12(6-4-11)15-13(16)7-8-19-2/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDMCVESIJLBKEGM-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690042
2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
CID 120541478
3-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-2-methylpropanoic acid
CID 120541290
3-[4-(3-methoxypropanoylamino)phenyl]butanoic acid
CID 113419998
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690041
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540927
3-[4-[[5-(methoxymethyl)furan-2-carbonyl]amino]phenyl]-2-methylpropanoic acid
CID 120541443
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid
CID 115112833
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid (CID 120541337) is 3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid is COCCC(=O)Nc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is DMCVESIJLBKEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10(14(17)18)9-11-3-5-12(6-4-11)15-13(16)7-8-19-2/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid?
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).