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

C10H16KN2O8+ — CID 91979168

IUPACpotassium (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.[K+]
InChIInChI=1S/C10H16N2O8.K/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;+1/t5-,6-;/m0./s1
InChIKeyXXZUUYDRVGCAGM-GEMLJDPKSA-N
MW331.34 g/mol
LogP-4.97
Rot. Bonds11

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

potassium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (PubChem CID 91979168) has the molecular formula C10H16KN2O8+ and a molecular weight of 331.34 g/mol. Its IUPAC name is potassium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.

Molecular Properties

Compound Namepotassium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
PubChem CID91979168
Molecular FormulaC10H16KN2O8+
Molecular Weight331.34 g/mol
Exact Mass331.05
IUPAC Namepotassium (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.[K+]
InChIInChI=1S/C10H16N2O8.K/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;+1/t5-,6-;/m0./s1
InChIKeyXXZUUYDRVGCAGM-GEMLJDPKSA-N
XLogP-4.97
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.34
LogP ≤ 5-4.97
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 potassium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The IUPAC name of potassium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (CID 91979168) is potassium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.
What is the SMILES notation for potassium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The canonical SMILES for potassium (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.[K+].
What is the InChIKey of potassium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The InChIKey is XXZUUYDRVGCAGM-GEMLJDPKSA-N. The full InChI is InChI=1S/C10H16N2O8.K/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;+1/t5-,6-;/m0./s1.
What are the key properties of potassium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
potassium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid has a molecular weight of 331.34 g/mol, XLogP of -4.97, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is sourced from PubChem (CID 91979168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).