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

C22H46N2O6 — CID 158271638

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid
SMILESCCCCCCCCCCCC(=O)CN[C@@H](C)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C16H31NO3.C6H15NO3/c1-3-4-5-6-7-8-9-10-11-12-15(18)13-17-14(2)16(19)20;8-4-1-7(2-5-9)3-6-10/h14,17H,3-13H2,1-2H3,(H,19,20);8-10H,1-6H2/t14-;/m0./s1
InChIKeyGJCIGHXFSCQUCP-UQKRIMTDSA-N
MW434.62 g/mol
LogP1.80
Rot. Bonds20

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

2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid (PubChem CID 158271638) has the molecular formula C22H46N2O6 and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid
PubChem CID158271638
Molecular FormulaC22H46N2O6
Molecular Weight434.62 g/mol
Exact Mass434.34
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid
SMILESCCCCCCCCCCCC(=O)CN[C@@H](C)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C16H31NO3.C6H15NO3/c1-3-4-5-6-7-8-9-10-11-12-15(18)13-17-14(2)16(19)20;8-4-1-7(2-5-9)3-6-10/h14,17H,3-13H2,1-2H3,(H,19,20);8-10H,1-6H2/t14-;/m0./s1
InChIKeyGJCIGHXFSCQUCP-UQKRIMTDSA-N
XLogP1.80
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 51.80
H-Bond Donors ≤ 55
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-(tetradecanoylamino)propanoic acid
CID 86588604
hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
CID 90146253
3-[hexyl(2-hydroxyethyl)amino]propanoic acid
CID 82329561
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988
2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
CID 90146098
docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
CID 158369485
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid
CID 87169965
1-[ethyl(2-hydroxyethyl)amino]tridecan-7-one
CID 171836778
2-[2-hydroxyethyl(4-oxopentadecyl)amino]acetic acid
CID 58572256
2-(dodecylamino)propanoic acid;hydrazine
CID 174949579
(2R)-2-[[2-(dibutylamino)-2-oxoethyl]amino]propanoic acid
CID 83194352
2-(hexadecylamino)propanoic acid
CID 15919803

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid (CID 158271638) is 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid is CCCCCCCCCCCC(=O)CN[C@@H](C)C(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid?
The InChIKey is GJCIGHXFSCQUCP-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H31NO3.C6H15NO3/c1-3-4-5-6-7-8-9-10-11-12-15(18)13-17-14(2)16(19)20;8-4-1-7(2-5-9)3-6-10/h14,17H,3-13H2,1-2H3,(H,19,20);8-10H,1-6H2/t14-;/m0./s1.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(2-oxotridecylamino)propanoic acid has a molecular weight of 434.62 g/mol, XLogP of 1.80, 20 rotatable bonds, 5 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-(2-oxotridecylamino)propanoic acid is sourced from PubChem (CID 158271638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).