3-(4-acetylphenyl)-2-(ethylamino)propanoic acid

C13H17NO3 — CID 145131425

IUPAC3-(4-acetylphenyl)-2-(ethylamino)propanoic acid
SMILESCCNC(Cc1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-3-14-12(13(16)17)8-10-4-6-11(7-5-10)9(2)15/h4-7,12,14H,3,8H2,1-2H3,(H,16,17)
InChIKeyQUEXBXGDOUFIIE-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.49
Rot. Bonds6

About 3-(4-acetylphenyl)-2-(ethylamino)propanoic acid

3-(4-acetylphenyl)-2-(ethylamino)propanoic acid (PubChem CID 145131425) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-2-(ethylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-acetylphenyl)-2-(ethylamino)propanoic acid
PubChem CID145131425
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(4-acetylphenyl)-2-(ethylamino)propanoic acid
SMILESCCNC(Cc1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-3-14-12(13(16)17)8-10-4-6-11(7-5-10)9(2)15/h4-7,12,14H,3,8H2,1-2H3,(H,16,17)
InChIKeyQUEXBXGDOUFIIE-UHFFFAOYSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid
CID 174252125
2-(ethylamino)-3-[4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenyl]propanoic acid
CID 170972307
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride
CID 174370593
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
1-(4-acetylphenyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 20821100
3-(4-butanoylphenyl)-2-hydrazinylpropanoic acid
CID 175267203
(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid
CID 66879127
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-2-(ethylamino)propanoic acid?
The IUPAC name of 3-(4-acetylphenyl)-2-(ethylamino)propanoic acid (CID 145131425) is 3-(4-acetylphenyl)-2-(ethylamino)propanoic acid.
What is the SMILES notation for 3-(4-acetylphenyl)-2-(ethylamino)propanoic acid?
The canonical SMILES for 3-(4-acetylphenyl)-2-(ethylamino)propanoic acid is CCNC(Cc1ccc(C(C)=O)cc1)C(=O)O.
What is the InChIKey of 3-(4-acetylphenyl)-2-(ethylamino)propanoic acid?
The InChIKey is QUEXBXGDOUFIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-14-12(13(16)17)8-10-4-6-11(7-5-10)9(2)15/h4-7,12,14H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-acetylphenyl)-2-(ethylamino)propanoic acid?
3-(4-acetylphenyl)-2-(ethylamino)propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-2-(ethylamino)propanoic acid is sourced from PubChem (CID 145131425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).