potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate

C14H16KNO2 — CID 127037628

IUPACpotassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
SMILESCC(C)[C@H](/N=C/C=C/c1ccccc1)C(=O)[O-].[K+]
InChIInChI=1S/C14H17NO2.K/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12;/h3-11,13H,1-2H3,(H,16,17);/q;+1/p-1/b9-6+,15-10+;/t13-;/m0./s1
InChIKeyFHOZKYNTICYREE-XMYDQJSKSA-M
MW269.38 g/mol
LogP-1.45
Rot. Bonds5

About potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate

potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate (PubChem CID 127037628) has the molecular formula C14H16KNO2 and a molecular weight of 269.38 g/mol. Its IUPAC name is potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate.

Molecular Properties

Compound Namepotassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
PubChem CID127037628
Molecular FormulaC14H16KNO2
Molecular Weight269.38 g/mol
Exact Mass269.08
IUPAC Namepotassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
SMILESCC(C)[C@H](/N=C/C=C/c1ccccc1)C(=O)[O-].[K+]
InChIInChI=1S/C14H17NO2.K/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12;/h3-11,13H,1-2H3,(H,16,17);/q;+1/p-1/b9-6+,15-10+;/t13-;/m0./s1
InChIKeyFHOZKYNTICYREE-XMYDQJSKSA-M
XLogP-1.45
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate?
The IUPAC name of potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate (CID 127037628) is potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate.
What is the SMILES notation for potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate?
The canonical SMILES for potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate is CC(C)[C@H](/N=C/C=C/c1ccccc1)C(=O)[O-].[K+].
What is the InChIKey of potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate?
The InChIKey is FHOZKYNTICYREE-XMYDQJSKSA-M. The full InChI is InChI=1S/C14H17NO2.K/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12;/h3-11,13H,1-2H3,(H,16,17);/q;+1/p-1/b9-6+,15-10+;/t13-;/m0./s1.
What are the key properties of potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate?
potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate has a molecular weight of 269.38 g/mol, XLogP of -1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate is sourced from PubChem (CID 127037628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).