2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid

C14H19NO3 — CID 82100133

IUPAC2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
SMILESCCC(NC(C)C(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H19NO3/c1-4-12(14(17)18)15-10(3)13(16)11-7-5-9(2)6-8-11/h5-8,10,12,15H,4H2,1-3H3,(H,17,18)
InChIKeyHFMGSICVPCDZPH-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.02
Rot. Bonds6

About 2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid

2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid (PubChem CID 82100133) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
PubChem CID82100133
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
SMILESCCC(NC(C)C(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H19NO3/c1-4-12(14(17)18)15-10(3)13(16)11-7-5-9(2)6-8-11/h5-8,10,12,15H,4H2,1-3H3,(H,17,18)
InChIKeyHFMGSICVPCDZPH-UHFFFAOYSA-N
XLogP2.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(4-aminophenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82258095
2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid
CID 82100355
2-(ethylamino)-1-(4-methylphenyl)butan-1-one
CID 91698934
2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid
CID 115353088
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 146014920
5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 82347542
(2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
CID 155254846
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82100127
1-(4-ethylphenyl)-2-[(4-methylphenyl)methylamino]propan-1-one
CID 82100240
formaldehyde;methanamine;1-methyl-4-phenoxybenzene;2-(propan-2-ylamino)butanoic acid
CID 163224913
N-[(2R,3S)-3-methyl-1-(4-methylphenyl)-1-oxopentan-2-yl]acetamide
CID 11053976
2-(1-hydroxybutan-2-ylamino)-1-phenylpropan-1-one
CID 82100066

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid?
The IUPAC name of 2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid (CID 82100133) is 2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid.
What is the SMILES notation for 2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid?
The canonical SMILES for 2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid is CCC(NC(C)C(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid?
The InChIKey is HFMGSICVPCDZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-12(14(17)18)15-10(3)13(16)11-7-5-9(2)6-8-11/h5-8,10,12,15H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid?
2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 82100133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).