4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid

C15H25NO5 — CID 54296524

IUPAC4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
SMILESCC(O)CCC1CC2=C(NOCCCC(=O)O)CC2C1O
InChIInChI=1S/C15H25NO5/c1-9(17)4-5-10-7-11-12(15(10)20)8-13(11)16-21-6-2-3-14(18)19/h9-10,12,15-17,20H,2-8H2,1H3,(H,18,19)
InChIKeySBDWUVPSZGYFPE-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.19
Rot. Bonds9

About 4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid

4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid (PubChem CID 54296524) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid.

Molecular Properties

Compound Name4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
PubChem CID54296524
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
SMILESCC(O)CCC1CC2=C(NOCCCC(=O)O)CC2C1O
InChIInChI=1S/C15H25NO5/c1-9(17)4-5-10-7-11-12(15(10)20)8-13(11)16-21-6-2-3-14(18)19/h9-10,12,15-17,20H,2-8H2,1H3,(H,18,19)
InChIKeySBDWUVPSZGYFPE-UHFFFAOYSA-N
XLogP1.19
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54152503
3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54019867
3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54398772
2-[[(1R)-2-hydroxy-3-(3-hydroxypent-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
CID 54325836
2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
CID 56623246
3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54535403
hexanedioic acid;hexane-2,5-diol
CID 160536258
4-(4-hydroxypentanoyloxy)butanoic acid
CID 57030364
4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
CID 54464592
19-hydroxyicosanoic acid
CID 14535566
20-hydroxyhenicosanoic acid
CID 19591814
3-[[2-hydroxy-3-(3-hydroxyundecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54009731

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid?
The IUPAC name of 4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid (CID 54296524) is 4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid.
What is the SMILES notation for 4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid?
The canonical SMILES for 4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid is CC(O)CCC1CC2=C(NOCCCC(=O)O)CC2C1O.
What is the InChIKey of 4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid?
The InChIKey is SBDWUVPSZGYFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-9(17)4-5-10-7-11-12(15(10)20)8-13(11)16-21-6-2-3-14(18)19/h9-10,12,15-17,20H,2-8H2,1H3,(H,18,19).
What are the key properties of 4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid?
4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid has a molecular weight of 299.37 g/mol, XLogP of 1.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid is sourced from PubChem (CID 54296524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).