bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+)

C12H20FeN2O6 — CID 71587474

IUPACbis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+)
SMILESC/C=N/[C@H](C(=O)[O-])[C@@H](C)O.C/C=N/[C@H](C(=O)[O-])[C@@H](C)O.[Fe+2]
InChIInChI=1S/2C6H11NO3.Fe/c2*1-3-7-5(4(2)8)6(9)10;/h2*3-5,8H,1-2H3,(H,9,10);/q;;+2/p-2/b2*7-3+;/t2*4-,5+;/m11./s1
InChIKeyLOUBIVSNZNCZTR-JTEPJDPVSA-L
MW344.15 g/mol
LogP-2.85
Rot. Bonds6

About bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+)

bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+) (PubChem CID 71587474) has the molecular formula C12H20FeN2O6 and a molecular weight of 344.15 g/mol. Its IUPAC name is bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+).

Molecular Properties

Compound Namebis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+)
PubChem CID71587474
Molecular FormulaC12H20FeN2O6
Molecular Weight344.15 g/mol
Exact Mass344.07
IUPAC Namebis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+)
SMILESC/C=N/[C@H](C(=O)[O-])[C@@H](C)O.C/C=N/[C@H](C(=O)[O-])[C@@H](C)O.[Fe+2]
InChIInChI=1S/2C6H11NO3.Fe/c2*1-3-7-5(4(2)8)6(9)10;/h2*3-5,8H,1-2H3,(H,9,10);/q;;+2/p-2/b2*7-3+;/t2*4-,5+;/m11./s1
InChIKeyLOUBIVSNZNCZTR-JTEPJDPVSA-L
XLogP-2.85
TPSA145.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 5-2.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+)?
The IUPAC name of bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+) (CID 71587474) is bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+).
What is the SMILES notation for bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+)?
The canonical SMILES for bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+) is C/C=N/[C@H](C(=O)[O-])[C@@H](C)O.C/C=N/[C@H](C(=O)[O-])[C@@H](C)O.[Fe+2].
What is the InChIKey of bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+)?
The InChIKey is LOUBIVSNZNCZTR-JTEPJDPVSA-L. The full InChI is InChI=1S/2C6H11NO3.Fe/c2*1-3-7-5(4(2)8)6(9)10;/h2*3-5,8H,1-2H3,(H,9,10);/q;;+2/p-2/b2*7-3+;/t2*4-,5+;/m11./s1.
What are the key properties of bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+)?
bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+) has a molecular weight of 344.15 g/mol, XLogP of -2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S,3R)-2-(ethylideneamino)-3-hydroxybutanoate);iron(2+) is sourced from PubChem (CID 71587474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).