(2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol

C10H22N2O7 — CID 88636147

IUPAC(2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESN[C@@H](CC(=O)O)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C6H15NO3.C4H7NO4/c8-4-1-7(2-5-9)3-6-10;5-2(4(8)9)1-3(6)7/h8-10H,1-6H2;2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyJXQLSFGNCSECAG-WNQIDUERSA-N
MW282.29 g/mol
LogP-2.86
Rot. Bonds9

About (2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol

(2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol (PubChem CID 88636147) has the molecular formula C10H22N2O7 and a molecular weight of 282.29 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol
PubChem CID88636147
Molecular FormulaC10H22N2O7
Molecular Weight282.29 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESN[C@@H](CC(=O)O)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C6H15NO3.C4H7NO4/c8-4-1-7(2-5-9)3-6-10;5-2(4(8)9)1-3(6)7/h8-10H,1-6H2;2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyJXQLSFGNCSECAG-WNQIDUERSA-N
XLogP-2.86
TPSA164.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.29
LogP ≤ 5-2.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The IUPAC name of (2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol (CID 88636147) is (2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for (2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol is N[C@@H](CC(=O)O)C(=O)O.OCCN(CCO)CCO.
What is the InChIKey of (2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The InChIKey is JXQLSFGNCSECAG-WNQIDUERSA-N. The full InChI is InChI=1S/C6H15NO3.C4H7NO4/c8-4-1-7(2-5-9)3-6-10;5-2(4(8)9)1-3(6)7/h8-10H,1-6H2;2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
(2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol has a molecular weight of 282.29 g/mol, XLogP of -2.86, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 88636147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).