lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate

C12H23LiN2O3 — CID 101284291

IUPAClithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate
SMILESC/C=C/CCC(O)CNCCNCCC(=O)[O-].[Li+]
InChIInChI=1S/C12H24N2O3.Li/c1-2-3-4-5-11(15)10-14-9-8-13-7-6-12(16)17;/h2-3,11,13-15H,4-10H2,1H3,(H,16,17);/q;+1/p-1/b3-2+;
InChIKeyWVXRUALOWSZNBS-SQQVDAMQSA-M
MW250.27 g/mol
LogP-3.97
Rot. Bonds11

About lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate

lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate (PubChem CID 101284291) has the molecular formula C12H23LiN2O3 and a molecular weight of 250.27 g/mol. Its IUPAC name is lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate.

Molecular Properties

Compound Namelithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate
PubChem CID101284291
Molecular FormulaC12H23LiN2O3
Molecular Weight250.27 g/mol
Exact Mass250.19
IUPAC Namelithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate
SMILESC/C=C/CCC(O)CNCCNCCC(=O)[O-].[Li+]
InChIInChI=1S/C12H24N2O3.Li/c1-2-3-4-5-11(15)10-14-9-8-13-7-6-12(16)17;/h2-3,11,13-15H,4-10H2,1H3,(H,16,17);/q;+1/p-1/b3-2+;
InChIKeyWVXRUALOWSZNBS-SQQVDAMQSA-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 ≤ 500250.27
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'}

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Related Compounds

calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
CID 101284211
potassium 3-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284202
potassium 3-[2-(2-hydroxyhexylamino)ethylamino]propanoate
CID 101284168
2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid
CID 101284237
potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate
CID 101284266
3-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoic acid
CID 101284182
3-hydroxy-4-[[(E)-pent-3-enyl]amino]butanoic acid
CID 103265637
lithium 2-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284217
calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
CID 101284206
sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate
CID 101284083
(2S)-1-[[(E)-pent-3-enyl]amino]propan-2-ol
CID 106932526
potassium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoate
CID 101283982

Frequently Asked Questions

What is the IUPAC name of lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate?
The IUPAC name of lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate (CID 101284291) is lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate.
What is the SMILES notation for lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate?
The canonical SMILES for lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate is C/C=C/CCC(O)CNCCNCCC(=O)[O-].[Li+].
What is the InChIKey of lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate?
The InChIKey is WVXRUALOWSZNBS-SQQVDAMQSA-M. The full InChI is InChI=1S/C12H24N2O3.Li/c1-2-3-4-5-11(15)10-14-9-8-13-7-6-12(16)17;/h2-3,11,13-15H,4-10H2,1H3,(H,16,17);/q;+1/p-1/b3-2+;.
What are the key properties of lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate?
lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate has a molecular weight of 250.27 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 lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate is sourced from PubChem (CID 101284291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).