4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid

C15H19NO2 — CID 15533045

IUPAC4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid
SMILESCC(C)CC(/N=C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO2/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h3-10,12,14H,11H2,1-2H3,(H,17,18)/b9-6+,16-10+
InChIKeyQTUHANYEFGCERN-FYGXEABWSA-N
MW245.32 g/mol
LogP3.27
Rot. Bonds6

About 4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid

4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid (PubChem CID 15533045) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid
PubChem CID15533045
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid
SMILESCC(C)CC(/N=C/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO2/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h3-10,12,14H,11H2,1-2H3,(H,17,18)/b9-6+,16-10+
InChIKeyQTUHANYEFGCERN-FYGXEABWSA-N
XLogP3.27
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N2-Benzylidenearginine
CID 219657
potassium 2-[[(E)-3-phenylprop-2-enylidene]amino]propanoate
CID 101963488
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate
CID 127036237
dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanedioate
CID 127037044
potassium (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoate
CID 127037155
potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
CID 127037628
(R,S)-2-(Benzylidene-amino)-3-methyl-butyric acid methyl ester
CID 11806192
Pentanoic acid, 2-(benzylideneamino)-4-methyl-, methyl ester
CID 599873
2-[(4-Fluorophenyl)methylideneamino]propanoic acid
CID 90895765
2-[(3-Boronophenyl)methylideneamino]-4-methylpentanoic acid
CID 177655399
2-[(4-Boronophenyl)methylideneamino]-4-methylpentanoic acid
CID 177657778
(E)-2-(Benzylideneamino)propanoic acid
CID 276778

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid (CID 15533045) is 4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid is CC(C)CC(/N=C/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid?
The InChIKey is QTUHANYEFGCERN-FYGXEABWSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h3-10,12,14H,11H2,1-2H3,(H,17,18)/b9-6+,16-10+.
What are the key properties of 4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid?
4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoic acid is sourced from PubChem (CID 15533045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).