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

C15H17ClKNO2 — CID 127036237

IUPACpotassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+]
InChIInChI=1S/C15H18ClNO2.K/c1-11(2)10-14(15(18)19)17-9-3-4-12-5-7-13(16)8-6-12;/h3-9,11,14H,10H2,1-2H3,(H,18,19);/q;+1/p-1/b4-3+,17-9+;/t14-;/m0./s1
InChIKeyCXETUQYVTAZPSC-WQYYDKGTSA-M
MW317.86 g/mol
LogP-0.41
Rot. Bonds6

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

potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate (PubChem CID 127036237) has the molecular formula C15H17ClKNO2 and a molecular weight of 317.86 g/mol. Its IUPAC name is potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate.

Molecular Properties

Compound Namepotassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate
PubChem CID127036237
Molecular FormulaC15H17ClKNO2
Molecular Weight317.86 g/mol
Exact Mass317.06
IUPAC Namepotassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](/N=C/C=C/c1ccc(Cl)cc1)C(=O)[O-].[K+]
InChIInChI=1S/C15H18ClNO2.K/c1-11(2)10-14(15(18)19)17-9-3-4-12-5-7-13(16)8-6-12;/h3-9,11,14H,10H2,1-2H3,(H,18,19);/q;+1/p-1/b4-3+,17-9+;/t14-;/m0./s1
InChIKeyCXETUQYVTAZPSC-WQYYDKGTSA-M
XLogP-0.41
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 5-0.41
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]-4-methylpentanoate?
The IUPAC name of potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate (CID 127036237) is potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate.
What is the SMILES notation for potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate?
The canonical SMILES for potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate is CC(C)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]-4-methylpentanoate?
The InChIKey is CXETUQYVTAZPSC-WQYYDKGTSA-M. The full InChI is InChI=1S/C15H18ClNO2.K/c1-11(2)10-14(15(18)19)17-9-3-4-12-5-7-13(16)8-6-12;/h3-9,11,14H,10H2,1-2H3,(H,18,19);/q;+1/p-1/b4-3+,17-9+;/t14-;/m0./s1.
What are the key properties of potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate?
potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-4-methylpentanoate has a molecular weight of 317.86 g/mol, XLogP of -0.41, 6 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]-4-methylpentanoate is sourced from PubChem (CID 127036237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).