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

C29H58N2O8 — CID 71587173

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C23H43NO5.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;8-4-1-7(2-5-9)3-6-10/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);8-10H,1-6H2/t20-;/m0./s1
InChIKeyJMBMUNPYWDVRGT-BDQAORGHSA-N
MW562.79 g/mol
LogP3.95
Rot. Bonds27

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

2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid (PubChem CID 71587173) has the molecular formula C29H58N2O8 and a molecular weight of 562.79 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid
PubChem CID71587173
Molecular FormulaC29H58N2O8
Molecular Weight562.79 g/mol
Exact Mass562.42
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C23H43NO5.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;8-4-1-7(2-5-9)3-6-10/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);8-10H,1-6H2/t20-;/m0./s1
InChIKeyJMBMUNPYWDVRGT-BDQAORGHSA-N
XLogP3.95
TPSA167.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 53.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 76960060
(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 76956107
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid
CID 87169965
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
2-aminoethanol;2-(tetradecanoylamino)pentanedioic acid
CID 175329690

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid (CID 71587173) is 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid?
The InChIKey is JMBMUNPYWDVRGT-BDQAORGHSA-N. The full InChI is InChI=1S/C23H43NO5.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;8-4-1-7(2-5-9)3-6-10/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);8-10H,1-6H2/t20-;/m0./s1.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid has a molecular weight of 562.79 g/mol, XLogP of 3.95, 27 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid is sourced from PubChem (CID 71587173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).