potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate

C12H23KN2O3 — CID 101284266

IUPACpotassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate
SMILESCC/C=C/CC(O)CNCCNCCC(=O)[O-].[K+]
InChIInChI=1S/C12H24N2O3.K/c1-2-3-4-5-11(15)10-14-9-8-13-7-6-12(16)17;/h3-4,11,13-15H,2,5-10H2,1H3,(H,16,17);/q;+1/p-1/b4-3+;
InChIKeyFINPUTOLFJHLFR-BJILWQEISA-M
MW282.42 g/mol
LogP-3.97
Rot. Bonds11

About potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate

potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate (PubChem CID 101284266) has the molecular formula C12H23KN2O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate.

Molecular Properties

Compound Namepotassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate
PubChem CID101284266
Molecular FormulaC12H23KN2O3
Molecular Weight282.42 g/mol
Exact Mass282.13
IUPAC Namepotassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate
SMILESCC/C=C/CC(O)CNCCNCCC(=O)[O-].[K+]
InChIInChI=1S/C12H24N2O3.K/c1-2-3-4-5-11(15)10-14-9-8-13-7-6-12(16)17;/h3-4,11,13-15H,2,5-10H2,1H3,(H,16,17);/q;+1/p-1/b4-3+;
InChIKeyFINPUTOLFJHLFR-BJILWQEISA-M
XLogP-3.97
TPSA84.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 5-3.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate with MolForge

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Related Compounds

calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
CID 101284211
potassium 3-[2-(2-hydroxyhexylamino)ethylamino]propanoate
CID 101284168
lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate
CID 101284291
potassium 3-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284202
calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
CID 101284206
tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate
CID 10489591
(E)-2-ethylhept-4-enoate
CID 23023844
methyl 5-hydroxydec-7-enoate
CID 175764045
(4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoate
CID 146681088
2,5-dihydroxydec-7-en-3-one
CID 159505042
potassium (12R)-12-hydroxyoctadec-9-enoate
CID 57353383
17-hydroxydocos-19-enoic acid
CID 169277016

Frequently Asked Questions

What is the IUPAC name of potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate?
The IUPAC name of potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate (CID 101284266) is potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate.
What is the SMILES notation for potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate?
The canonical SMILES for potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate is CC/C=C/CC(O)CNCCNCCC(=O)[O-].[K+].
What is the InChIKey of potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate?
The InChIKey is FINPUTOLFJHLFR-BJILWQEISA-M. The full InChI is InChI=1S/C12H24N2O3.K/c1-2-3-4-5-11(15)10-14-9-8-13-7-6-12(16)17;/h3-4,11,13-15H,2,5-10H2,1H3,(H,16,17);/q;+1/p-1/b4-3+;.
What are the key properties of potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate?
potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate has a molecular weight of 282.42 g/mol, XLogP of -3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate is sourced from PubChem (CID 101284266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).