lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one

C8H12LiNO5 — CID 158882100

IUPAClithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one
SMILESC=C[C-]=O.N[C@@H](CCC(=O)O)C(=O)O.[Li+]
InChIInChI=1S/C5H9NO4.C3H3O.Li/c6-3(5(9)10)1-2-4(7)8;1-2-3-4;/h3H,1-2,6H2,(H,7,8)(H,9,10);2H,1H2;/q;-1;+1/t3-;;/m0../s1
InChIKeyTVUQVKQWSXUEPT-QTNFYWBSSA-N
MW209.13 g/mol
LogP-3.45
Rot. Bonds5

About lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one

lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one (PubChem CID 158882100) has the molecular formula C8H12LiNO5 and a molecular weight of 209.13 g/mol. Its IUPAC name is lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one.

Molecular Properties

Compound Namelithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one
PubChem CID158882100
Molecular FormulaC8H12LiNO5
Molecular Weight209.13 g/mol
Exact Mass209.09
IUPAC Namelithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one
SMILESC=C[C-]=O.N[C@@H](CCC(=O)O)C(=O)O.[Li+]
InChIInChI=1S/C5H9NO4.C3H3O.Li/c6-3(5(9)10)1-2-4(7)8;1-2-3-4;/h3H,1-2,6H2,(H,7,8)(H,9,10);2H,1H2;/q;-1;+1/t3-;;/m0../s1
InChIKeyTVUQVKQWSXUEPT-QTNFYWBSSA-N
XLogP-3.45
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 5-3.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one?
The IUPAC name of lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one (CID 158882100) is lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one.
What is the SMILES notation for lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one?
The canonical SMILES for lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one is C=C[C-]=O.N[C@@H](CCC(=O)O)C(=O)O.[Li+].
What is the InChIKey of lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one?
The InChIKey is TVUQVKQWSXUEPT-QTNFYWBSSA-N. The full InChI is InChI=1S/C5H9NO4.C3H3O.Li/c6-3(5(9)10)1-2-4(7)8;1-2-3-4;/h3H,1-2,6H2,(H,7,8)(H,9,10);2H,1H2;/q;-1;+1/t3-;;/m0../s1.
What are the key properties of lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one?
lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one has a molecular weight of 209.13 g/mol, XLogP of -3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-2-aminopentanedioic acid;prop-2-en-1-one is sourced from PubChem (CID 158882100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).