3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid

C20H31NO5 — CID 54019867

IUPAC3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
SMILESCCC(CC)CCC(O)C#CC1CC2=C(NOCCC(=O)O)CC2C1O
InChIInChI=1S/C20H31NO5/c1-3-13(4-2)5-7-15(22)8-6-14-11-16-17(20(14)25)12-18(16)21-26-10-9-19(23)24/h13-15,17,20-22,25H,3-5,7,9-12H2,1-2H3,(H,23,24)
InChIKeyKYEMAGJDTWAQLC-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.22
Rot. Bonds10

About 3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid

3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid (PubChem CID 54019867) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
PubChem CID54019867
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
SMILESCCC(CC)CCC(O)C#CC1CC2=C(NOCCC(=O)O)CC2C1O
InChIInChI=1S/C20H31NO5/c1-3-13(4-2)5-7-15(22)8-6-14-11-16-17(20(14)25)12-18(16)21-26-10-9-19(23)24/h13-15,17,20-22,25H,3-5,7,9-12H2,1-2H3,(H,23,24)
InChIKeyKYEMAGJDTWAQLC-UHFFFAOYSA-N
XLogP2.22
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54405710
4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
CID 54187569
3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54152503
3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54398772
4-[[2-hydroxy-3-(3-hydroxybutyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
CID 54296524
4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
CID 54041044
2-[[(1R)-2-hydroxy-3-(3-hydroxypent-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
CID 54325836
2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
CID 54554298
3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54205006
2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54163881
2-[(Z)-[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687390
2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
CID 56623246

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
The IUPAC name of 3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid (CID 54019867) is 3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid.
What is the SMILES notation for 3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
The canonical SMILES for 3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid is CCC(CC)CCC(O)C#CC1CC2=C(NOCCC(=O)O)CC2C1O.
What is the InChIKey of 3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
The InChIKey is KYEMAGJDTWAQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-3-13(4-2)5-7-15(22)8-6-14-11-16-17(20(14)25)12-18(16)21-26-10-9-19(23)24/h13-15,17,20-22,25H,3-5,7,9-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid has a molecular weight of 365.47 g/mol, XLogP of 2.22, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid is sourced from PubChem (CID 54019867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).