magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid

C10H16MgN2O8+2 — CID 91978211

IUPACmagnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
SMILESO=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.[Mg+2]
InChIInChI=1S/C10H16N2O8.Mg/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/t5-,6-;/m0./s1
InChIKeyFDVYPOPDLBHUOH-GEMLJDPKSA-N
MW316.55 g/mol
LogP-2.36
Rot. Bonds11

About magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid

magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (PubChem CID 91978211) has the molecular formula C10H16MgN2O8+2 and a molecular weight of 316.55 g/mol. Its IUPAC name is magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.

Molecular Properties

Compound Namemagnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
PubChem CID91978211
Molecular FormulaC10H16MgN2O8+2
Molecular Weight316.55 g/mol
Exact Mass316.07
IUPAC Namemagnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
SMILESO=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.[Mg+2]
InChIInChI=1S/C10H16N2O8.Mg/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/t5-,6-;/m0./s1
InChIKeyFDVYPOPDLBHUOH-GEMLJDPKSA-N
XLogP-2.36
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The IUPAC name of magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (CID 91978211) is magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.
What is the SMILES notation for magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The canonical SMILES for magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.[Mg+2].
What is the InChIKey of magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The InChIKey is FDVYPOPDLBHUOH-GEMLJDPKSA-N. The full InChI is InChI=1S/C10H16N2O8.Mg/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/t5-,6-;/m0./s1.
What are the key properties of magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid has a molecular weight of 316.55 g/mol, XLogP of -2.36, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is sourced from PubChem (CID 91978211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).