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

C24H48N2O8 — CID 87169965

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C18H33NO5.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)19-15(18(23)24)14-17(21)22;8-4-1-7(2-5-9)3-6-10/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,23,24);8-10H,1-6H2/t15-;/m0./s1
InChIKeyKHDANWFKILAGPO-RSAXXLAASA-N
MW492.65 g/mol
LogP2.00
Rot. Bonds22

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

2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid (PubChem CID 87169965) has the molecular formula C24H48N2O8 and a molecular weight of 492.65 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid
PubChem CID87169965
Molecular FormulaC24H48N2O8
Molecular Weight492.65 g/mol
Exact Mass492.34
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C18H33NO5.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)19-15(18(23)24)14-17(21)22;8-4-1-7(2-5-9)3-6-10/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,23,24);8-10H,1-6H2/t15-;/m0./s1
InChIKeyKHDANWFKILAGPO-RSAXXLAASA-N
XLogP2.00
TPSA167.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 52.00
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

2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid
CID 71587173
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509
potassium;(2S)-2-(dodecanoylamino)butanedioic acid;hydride
CID 174413671
(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 76956107
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 76960060
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
CID 86588604
disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
CID 174918684
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid (CID 87169965) is 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid is CCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid?
The InChIKey is KHDANWFKILAGPO-RSAXXLAASA-N. The full InChI is InChI=1S/C18H33NO5.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)19-15(18(23)24)14-17(21)22;8-4-1-7(2-5-9)3-6-10/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,23,24);8-10H,1-6H2/t15-;/m0./s1.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid has a molecular weight of 492.65 g/mol, XLogP of 2.00, 22 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-(tetradecanoylamino)butanedioic acid is sourced from PubChem (CID 87169965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).