[4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate

C15H19NO4 — CID 172574876

IUPAC[4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate
SMILESCC(C)C(=O)NCCC(C=O)OC(=O)c1ccccc1
InChIInChI=1S/C15H19NO4/c1-11(2)14(18)16-9-8-13(10-17)20-15(19)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,16,18)
InChIKeyYYLDXEUHPPVDAK-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.57
Rot. Bonds7

About [4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate

[4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate (PubChem CID 172574876) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is [4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate.

Molecular Properties

Compound Name[4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate
PubChem CID172574876
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name[4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate
SMILESCC(C)C(=O)NCCC(C=O)OC(=O)c1ccccc1
InChIInChI=1S/C15H19NO4/c1-11(2)14(18)16-9-8-13(10-17)20-15(19)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,16,18)
InChIKeyYYLDXEUHPPVDAK-UHFFFAOYSA-N
XLogP1.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
1-formamidoethyl benzoate
CID 175311780
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
(1-azido-3-oxopropan-2-yl) benzoate
CID 71335643
6-benzamidohexan-2-yl benzoate
CID 67531968
[(2S)-pentan-2-yl] benzoate
CID 101019298
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
[(E)-hex-4-en-3-yl] benzoate
CID 134896656
1-ethylsulfanylethyl benzoate
CID 132576408
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate?
The IUPAC name of [4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate (CID 172574876) is [4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate.
What is the SMILES notation for [4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate?
The canonical SMILES for [4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate is CC(C)C(=O)NCCC(C=O)OC(=O)c1ccccc1.
What is the InChIKey of [4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate?
The InChIKey is YYLDXEUHPPVDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(2)14(18)16-9-8-13(10-17)20-15(19)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,16,18).
What are the key properties of [4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate?
[4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate has a molecular weight of 277.32 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropanoylamino)-1-oxobutan-2-yl] benzoate is sourced from PubChem (CID 172574876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).