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

C23H48N2O6 — CID 86588604

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C17H33NO3.C6H15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15(2)17(20)21;8-4-1-7(2-5-9)3-6-10/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21);8-10H,1-6H2/t15-;/m0./s1
InChIKeyHHXJYWZGLTXKRH-RSAXXLAASA-N
MW448.65 g/mol
LogP2.54
Rot. Bonds20

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

2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid (PubChem CID 86588604) has the molecular formula C23H48N2O6 and a molecular weight of 448.65 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
PubChem CID86588604
Molecular FormulaC23H48N2O6
Molecular Weight448.65 g/mol
Exact Mass448.35
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C17H33NO3.C6H15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15(2)17(20)21;8-4-1-7(2-5-9)3-6-10/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21);8-10H,1-6H2/t15-;/m0./s1
InChIKeyHHXJYWZGLTXKRH-RSAXXLAASA-N
XLogP2.54
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
2-(hexanoylamino)propanoic acid
CID 2828500
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid
CID 87169965
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid
CID 71587173
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
(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-(2-oxotridecylamino)propanoic acid
CID 158271638
2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane
CID 159645214
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid (CID 86588604) is 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid is CCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid?
The InChIKey is HHXJYWZGLTXKRH-RSAXXLAASA-N. The full InChI is InChI=1S/C17H33NO3.C6H15NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15(2)17(20)21;8-4-1-7(2-5-9)3-6-10/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21);8-10H,1-6H2/t15-;/m0./s1.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid has a molecular weight of 448.65 g/mol, XLogP of 2.54, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid is sourced from PubChem (CID 86588604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).