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

C14H19NO3 — CID 82100127

IUPAC4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
SMILESCc1ccc(C(=O)C(C)NCCCC(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-10-5-7-12(8-6-10)14(18)11(2)15-9-3-4-13(16)17/h5-8,11,15H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyHXNJYSVRRZNTEE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.02
Rot. Bonds7

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

4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid (PubChem CID 82100127) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
PubChem CID82100127
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
SMILESCc1ccc(C(=O)C(C)NCCCC(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-10-5-7-12(8-6-10)14(18)11(2)15-9-3-4-13(16)17/h5-8,11,15H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyHXNJYSVRRZNTEE-UHFFFAOYSA-N
XLogP2.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 146014920
(2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
CID 155254846
4-[[1-oxo-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-2-yl]amino]butanoic acid
CID 82257813
2-[2-(cyclohexen-1-yl)ethylamino]-1-(4-methylphenyl)propan-1-one
CID 82100138
5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 82347542
dodecanedioic acid;1,4-xylene
CID 66586315
N-[3-[(1-oxo-1-phenylpropan-2-yl)amino]propyl]acetamide
CID 82100086
1-(4-ethylphenyl)-2-[(4-methylphenyl)methylamino]propan-1-one
CID 82100240
4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
CID 82312389
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
2-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 82100437
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid (CID 82100127) is 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid is Cc1ccc(C(=O)C(C)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid?
The InChIKey is HXNJYSVRRZNTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-5-7-12(8-6-10)14(18)11(2)15-9-3-4-13(16)17/h5-8,11,15H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid?
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 82100127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).