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

C18H44N6O12 — CID 91977590

IUPACtetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
SMILESNCCO.NCCO.NCCO.NCCO.O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O8.4C2H7NO/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;4*3-1-2-4/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4*4H,1-3H2/t5-,6-;;;;/m0..../s1
InChIKeyUPVLMZJVMIIRHR-UKVIHGRNSA-N
MW536.58 g/mol
LogP-6.23
Rot. Bonds15

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

tetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (PubChem CID 91977590) has the molecular formula C18H44N6O12 and a molecular weight of 536.58 g/mol. Its IUPAC name is tetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.

Molecular Properties

Compound Nametetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
PubChem CID91977590
Molecular FormulaC18H44N6O12
Molecular Weight536.58 g/mol
Exact Mass536.30
IUPAC Nametetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
SMILESNCCO.NCCO.NCCO.NCCO.O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O8.4C2H7NO/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;4*3-1-2-4/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4*4H,1-3H2/t5-,6-;;;;/m0..../s1
InChIKeyUPVLMZJVMIIRHR-UKVIHGRNSA-N
XLogP-6.23
TPSA358.26 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 5-6.23
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

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 tetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The IUPAC name of tetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (CID 91977590) is tetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.
What is the SMILES notation for tetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The canonical SMILES for tetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is NCCO.NCCO.NCCO.NCCO.O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of tetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The InChIKey is UPVLMZJVMIIRHR-UKVIHGRNSA-N. The full InChI is InChI=1S/C10H16N2O8.4C2H7NO/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;4*3-1-2-4/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4*4H,1-3H2/t5-,6-;;;;/m0..../s1.
What are the key properties of tetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
tetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid has a molecular weight of 536.58 g/mol, XLogP of -6.23, 15 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is sourced from PubChem (CID 91977590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).