3-hydroxy-4-(octadecylamino)butanoic acid

C22H45NO3 — CID 87708231

IUPAC3-hydroxy-4-(octadecylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCCNCC(O)CC(=O)O
InChIInChI=1S/C22H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-21(24)19-22(25)26/h21,23-24H,2-20H2,1H3,(H,25,26)
InChIKeyDHHVYFVDKNEYLO-UHFFFAOYSA-N
MW371.61 g/mol
LogP5.67
Rot. Bonds21

About 3-hydroxy-4-(octadecylamino)butanoic acid

3-hydroxy-4-(octadecylamino)butanoic acid (PubChem CID 87708231) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is 3-hydroxy-4-(octadecylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(octadecylamino)butanoic acid
PubChem CID87708231
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Name3-hydroxy-4-(octadecylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCCCNCC(O)CC(=O)O
InChIInChI=1S/C22H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-21(24)19-22(25)26/h21,23-24H,2-20H2,1H3,(H,25,26)
InChIKeyDHHVYFVDKNEYLO-UHFFFAOYSA-N
XLogP5.67
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol
CID 21332461
1-(octadecylamino)butan-2-ol
CID 174541083
1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)
CID 159703654
(2S)-2-aminobutanedioic acid;bis(2-(tridecylamino)ethane-1,1-diol)
CID 173363677
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013
1-[7-(2-hydroxyheptylamino)heptylamino]heptan-2-ol
CID 21332422
(2R)-3-(dodecylamino)propane-1,2-diol
CID 98095014
4-(decanoylamino)-3-hydroxybutanoic acid
CID 23163718
4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid
CID 103259123
1-(2-aminoethylamino)-3-(dodecylamino)propan-2-ol
CID 155255098

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(octadecylamino)butanoic acid?
The IUPAC name of 3-hydroxy-4-(octadecylamino)butanoic acid (CID 87708231) is 3-hydroxy-4-(octadecylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(octadecylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(octadecylamino)butanoic acid is CCCCCCCCCCCCCCCCCCNCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-(octadecylamino)butanoic acid?
The InChIKey is DHHVYFVDKNEYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-21(24)19-22(25)26/h21,23-24H,2-20H2,1H3,(H,25,26).
What are the key properties of 3-hydroxy-4-(octadecylamino)butanoic acid?
3-hydroxy-4-(octadecylamino)butanoic acid has a molecular weight of 371.61 g/mol, XLogP of 5.67, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(octadecylamino)butanoic acid is sourced from PubChem (CID 87708231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).