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

C12H23N3Na3O9+3 — CID 134693658

IUPACtrisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
SMILESNCCO.O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.C2H7NO.3Na/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;3-1-2-4;;;/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4H,1-3H2;;;/q;;3*+1/t5-,6-;;;;/m0..../s1
InChIKeyPNLBQHSCPVWBCX-UKVIHGRNSA-N
MW422.30 g/mol
LogP-12.03
Rot. Bonds12

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

trisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (PubChem CID 134693658) has the molecular formula C12H23N3Na3O9+3 and a molecular weight of 422.30 g/mol. Its IUPAC name is trisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.

Molecular Properties

Compound Nametrisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
PubChem CID134693658
Molecular FormulaC12H23N3Na3O9+3
Molecular Weight422.30 g/mol
Exact Mass422.11
IUPAC Nametrisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
SMILESNCCO.O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.C2H7NO.3Na/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;3-1-2-4;;;/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4H,1-3H2;;;/q;;3*+1/t5-,6-;;;;/m0..../s1
InChIKeyPNLBQHSCPVWBCX-UKVIHGRNSA-N
XLogP-12.03
TPSA219.51 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.30
LogP ≤ 5-12.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 trisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The IUPAC name of trisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (CID 134693658) is trisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.
What is the SMILES notation for trisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The canonical SMILES for trisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is NCCO.O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The InChIKey is PNLBQHSCPVWBCX-UKVIHGRNSA-N. The full InChI is InChI=1S/C10H16N2O8.C2H7NO.3Na/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;3-1-2-4;;;/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4H,1-3H2;;;/q;;3*+1/t5-,6-;;;;/m0..../s1.
What are the key properties of trisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
trisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid has a molecular weight of 422.30 g/mol, XLogP of -12.03, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is sourced from PubChem (CID 134693658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).