3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid

C11H21NO4 — CID 62230259

IUPAC3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid
SMILESCCCCCCN(CCO)C(=O)CC(=O)O
InChIInChI=1S/C11H21NO4/c1-2-3-4-5-6-12(7-8-13)10(14)9-11(15)16/h13H,2-9H2,1H3,(H,15,16)
InChIKeyGPQJLUHCKYIECL-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.86
Rot. Bonds9

About 3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid

3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid (PubChem CID 62230259) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid
PubChem CID62230259
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid
SMILESCCCCCCN(CCO)C(=O)CC(=O)O
InChIInChI=1S/C11H21NO4/c1-2-3-4-5-6-12(7-8-13)10(14)9-11(15)16/h13H,2-9H2,1H3,(H,15,16)
InChIKeyGPQJLUHCKYIECL-UHFFFAOYSA-N
XLogP0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(dipentylamino)-3-oxopropanoic acid
CID 55049301
5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 4249271
5-[dodecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 3327621
3-[decanoyl(2-hydroxyethyl)amino]propanoic acid
CID 132595707
sodium;3-[dodecanoyl(2-hydroxyethyl)amino]propanoic acid;hydride
CID 174049778
3-amino-N-hexyl-N-(2-hydroxyethyl)propanamide
CID 60962564
1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea
CID 88673985
2-hydroxy-N,N-di(tetradecyl)acetamide;dihydrate
CID 87317133
3-amino-N-hexyl-N-(2-hydroxyethyl)butanamide
CID 60963416
3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
CID 88673978
3-[hexyl(2-hydroxyethyl)amino]propanoic acid
CID 82329561
N,N-di(undecyl)butanamide
CID 533369

Frequently Asked Questions

What is the IUPAC name of 3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid (CID 62230259) is 3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid is CCCCCCN(CCO)C(=O)CC(=O)O.
What is the InChIKey of 3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid?
The InChIKey is GPQJLUHCKYIECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-2-3-4-5-6-12(7-8-13)10(14)9-11(15)16/h13H,2-9H2,1H3,(H,15,16).
What are the key properties of 3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid?
3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid has a molecular weight of 231.29 g/mol, XLogP of 0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62230259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).