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

C10H16N2NaO8+ — CID 91979451

IUPACsodium (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.[Na+]
InChIInChI=1S/C10H16N2O8.Na/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
InChIKeyVDMJNCRELHDZBJ-GEMLJDPKSA-N
MW315.23 g/mol
LogP-4.97
Rot. Bonds11

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

sodium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (PubChem CID 91979451) has the molecular formula C10H16N2NaO8+ and a molecular weight of 315.23 g/mol. Its IUPAC name is sodium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.

Molecular Properties

Compound Namesodium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
PubChem CID91979451
Molecular FormulaC10H16N2NaO8+
Molecular Weight315.23 g/mol
Exact Mass315.08
IUPAC Namesodium (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.[Na+]
InChIInChI=1S/C10H16N2O8.Na/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
InChIKeyVDMJNCRELHDZBJ-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 ≤ 500315.23
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 sodium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The IUPAC name of sodium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (CID 91979451) is sodium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.
What is the SMILES notation for sodium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The canonical SMILES for sodium (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.[Na+].
What is the InChIKey of sodium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The InChIKey is VDMJNCRELHDZBJ-GEMLJDPKSA-N. The full InChI is InChI=1S/C10H16N2O8.Na/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 sodium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
sodium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid has a molecular weight of 315.23 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 sodium (2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is sourced from PubChem (CID 91979451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).