potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate

C14H15ClKNO2 — CID 127036368

IUPACpotassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate
SMILESCC(C)[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+]
InChIInChI=1S/C14H16ClNO2.K/c1-10(2)13(14(17)18)16-9-3-4-11-5-7-12(15)8-6-11;/h3-10,13H,1-2H3,(H,17,18);/q;+1/p-1/b4-3+,16-9+;/t13-;/m0./s1
InChIKeyBXEDLHQMKTTZAR-DGSWRIQLSA-M
MW303.83 g/mol
LogP-0.80
Rot. Bonds5

About potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate

potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate (PubChem CID 127036368) has the molecular formula C14H15ClKNO2 and a molecular weight of 303.83 g/mol. Its IUPAC name is potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate.

Molecular Properties

Compound Namepotassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate
PubChem CID127036368
Molecular FormulaC14H15ClKNO2
Molecular Weight303.83 g/mol
Exact Mass303.04
IUPAC Namepotassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate
SMILESCC(C)[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+]
InChIInChI=1S/C14H16ClNO2.K/c1-10(2)13(14(17)18)16-9-3-4-11-5-7-12(15)8-6-11;/h3-10,13H,1-2H3,(H,17,18);/q;+1/p-1/b4-3+,16-9+;/t13-;/m0./s1
InChIKeyBXEDLHQMKTTZAR-DGSWRIQLSA-M
XLogP-0.80
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 5-0.80
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)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate?
The IUPAC name of potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate (CID 127036368) is potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate.
What is the SMILES notation for potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate?
The canonical SMILES for potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate is CC(C)[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+].
What is the InChIKey of potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate?
The InChIKey is BXEDLHQMKTTZAR-DGSWRIQLSA-M. The full InChI is InChI=1S/C14H16ClNO2.K/c1-10(2)13(14(17)18)16-9-3-4-11-5-7-12(15)8-6-11;/h3-10,13H,1-2H3,(H,17,18);/q;+1/p-1/b4-3+,16-9+;/t13-;/m0./s1.
What are the key properties of potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate?
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate has a molecular weight of 303.83 g/mol, XLogP of -0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-methylbutanoate is sourced from PubChem (CID 127036368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).