3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one

C24H31NO3 — CID 171623351

IUPAC3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one
SMILESC/C(=C\NC(C)C(=O)c1ccccc1)c1ccccc1.CCC(C)CC(=O)O
InChIInChI=1S/C18H19NO.C6H12O2/c1-14(16-9-5-3-6-10-16)13-19-15(2)18(20)17-11-7-4-8-12-17;1-3-5(2)4-6(7)8/h3-13,15,19H,1-2H3;5H,3-4H2,1-2H3,(H,7,8)/b14-13+;
InChIKeyIVGORNWZZWGPRE-IERUDJENSA-N
MW381.52 g/mol
LogP5.42
Rot. Bonds8

About 3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one

3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one (PubChem CID 171623351) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one.

Molecular Properties

Compound Name3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one
PubChem CID171623351
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one
SMILESC/C(=C\NC(C)C(=O)c1ccccc1)c1ccccc1.CCC(C)CC(=O)O
InChIInChI=1S/C18H19NO.C6H12O2/c1-14(16-9-5-3-6-10-16)13-19-15(2)18(20)17-11-7-4-8-12-17;1-3-5(2)4-6(7)8/h3-13,15,19H,1-2H3;5H,3-4H2,1-2H3,(H,7,8)/b14-13+;
InChIKeyIVGORNWZZWGPRE-IERUDJENSA-N
XLogP5.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

p-benzoyl-L-phenylalanine
CID 7020128
1-phenyl-3-[[(2R)-1-phenylpropan-2-yl]amino]propan-1-one
CID 14831249
(2Z)-3-[(2-oxo-2-phenylethyl)amino]-1-phenylprop-2-en-1-one
CID 11958824
(2S)-3-methyl-2-(phenacylamino)butanoic acid;hydrochloride
CID 44522552
DL-Valine, N-(3-oxo-3-phenylpropyl)-, hydrochloride
CID 2849544
4-Benzoyl-D-phenylalanine
CID 7020126
3,4-Dimethyl-6-(2-oxo-2-phenyl-ethylcarbamoyl)-cyclohex-3-enecarboxylic acid
CID 2912635
4-oxo-4-phenyl-2-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 11770951
2-[2-(3-Benzoylphenyl)propanoylamino]-4-methylpentanoic acid
CID 44457310
N-(3-Oxo-3-phenylpropyl)phenylalanine--hydrogen chloride (1/1)
CID 3070184
DL-Phenylalanine, N-(3-oxo-3-phenylpropyl)-
CID 3070185
Propiophenone, 3-(methylamino)-2-phenyl-, maleate
CID 6445732

Frequently Asked Questions

What is the IUPAC name of 3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one?
The IUPAC name of 3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one (CID 171623351) is 3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one.
What is the SMILES notation for 3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one?
The canonical SMILES for 3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one is C/C(=C\NC(C)C(=O)c1ccccc1)c1ccccc1.CCC(C)CC(=O)O.
What is the InChIKey of 3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one?
The InChIKey is IVGORNWZZWGPRE-IERUDJENSA-N. The full InChI is InChI=1S/C18H19NO.C6H12O2/c1-14(16-9-5-3-6-10-16)13-19-15(2)18(20)17-11-7-4-8-12-17;1-3-5(2)4-6(7)8/h3-13,15,19H,1-2H3;5H,3-4H2,1-2H3,(H,7,8)/b14-13+;.
What are the key properties of 3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one?
3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one has a molecular weight of 381.52 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one is sourced from PubChem (CID 171623351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).