disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid

C14H30N4Na2O10+2 — CID 134693657

About disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid

disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (PubChem CID 134693657) has the molecular formula C14H30N4Na2O10+2 and a molecular weight of 460.39 g/mol. Its IUPAC name is disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.

Molecular Properties

• Compound Name: disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
• PubChem CID: 134693657
• Molecular Formula: C14H30N4Na2O10+2
• Molecular Weight: 460.39 g/mol
• Exact Mass: 460.17
• IUPAC Name: disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
• SMILES: NCCO.NCCO.O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O8.2C2H7NO.2Na/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;2*3-1-2-4;;/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2*4H,1-3H2;;/q;;;2*+1/t5-,6-;;;;/m0..../s1
• InChIKey: KJUPDXXQGDGNMI-UKVIHGRNSA-N
• XLogP: -10.10
• TPSA: 265.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	-10.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?

The IUPAC name of disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (CID 134693657) is disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.

What is the SMILES notation for disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?

The canonical SMILES for disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is NCCO.NCCO.O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.[Na+].[Na+].

What is the InChIKey of disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?

The InChIKey is KJUPDXXQGDGNMI-UKVIHGRNSA-N. The full InChI is InChI=1S/C10H16N2O8.2C2H7NO.2Na/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;2*3-1-2-4;;/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2*4H,1-3H2;;/q;;;2*+1/t5-,6-;;;;/m0..../s1.

What are the key properties of disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?

disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid has a molecular weight of 460.39 g/mol, XLogP of -10.10, 13 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is sourced from PubChem (CID 134693657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).