3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid

C14H19NO3 — CID 28759950

IUPAC3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid
SMILESCCCC(=O)N(C)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-3-4-13(16)15(2)12-8-5-11(6-9-12)7-10-14(17)18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,17,18)
InChIKeyNARSPTBKEXJZAG-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.47
Rot. Bonds6

About 3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid

3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid (PubChem CID 28759950) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid
PubChem CID28759950
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid
SMILESCCCC(=O)N(C)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-3-4-13(16)15(2)12-8-5-11(6-9-12)7-10-14(17)18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,17,18)
InChIKeyNARSPTBKEXJZAG-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl-(4-propylphenyl)carbamic acid
CID 115170704
3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758649
3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
CID 82305598
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
2-cyano-N-methyl-N-(4-propylphenyl)acetamide
CID 115172956
N-(4-methoxyphenyl)-N-methyl-3-(4-methylphenyl)propanamide
CID 172554773
4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid
CID 54320412
3-[3-[4-(dimethylamino)phenyl]propanoylamino]propanoic acid
CID 43354679
3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride
CID 160953313
4-[4-[hydroxy(methyl)amino]phenyl]butanoic acid
CID 147230924
ethane;3-(4-ethylphenyl)propanoic acid;methoxyethane
CID 176991202
3-(4-butyl-N-propanoylanilino)propanoic acid
CID 82320587

Frequently Asked Questions

What is the IUPAC name of 3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid (CID 28759950) is 3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid is CCCC(=O)N(C)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid?
The InChIKey is NARSPTBKEXJZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-4-13(16)15(2)12-8-5-11(6-9-12)7-10-14(17)18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid?
3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 28759950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).