3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid

C22H37NO5 — CID 54152503

IUPAC3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
SMILESCCCCCCCCCC(O)C=CC1CC2=C(NOCCC(=O)O)C[C@H]2C1O
InChIInChI=1S/C22H37NO5/c1-2-3-4-5-6-7-8-9-17(24)11-10-16-14-18-19(22(16)27)15-20(18)23-28-13-12-21(25)26/h10-11,16-17,19,22-24,27H,2-9,12-15H2,1H3,(H,25,26)/t16?,17?,19-,22?/m1/s1
InChIKeyOISDBARCUXXJBI-OZMSUWCKSA-N
MW395.54 g/mol
LogP3.69
Rot. Bonds15

About 3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid

3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid (PubChem CID 54152503) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is 3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
PubChem CID54152503
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
SMILESCCCCCCCCCC(O)C=CC1CC2=C(NOCCC(=O)O)C[C@H]2C1O
InChIInChI=1S/C22H37NO5/c1-2-3-4-5-6-7-8-9-17(24)11-10-16-14-18-19(22(16)27)15-20(18)23-28-13-12-21(25)26/h10-11,16-17,19,22-24,27H,2-9,12-15H2,1H3,(H,25,26)/t16?,17?,19-,22?/m1/s1
InChIKeyOISDBARCUXXJBI-OZMSUWCKSA-N
XLogP3.69
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54019867
4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
CID 54187569
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353
3-[(Z)-[(3aR,4S,5S,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoic acid
CID 88693023
2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
CID 56623246
3-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoic acid
CID 3080729
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
The IUPAC name of 3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid (CID 54152503) is 3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid.
What is the SMILES notation for 3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
The canonical SMILES for 3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid is CCCCCCCCCC(O)C=CC1CC2=C(NOCCC(=O)O)C[C@H]2C1O.
What is the InChIKey of 3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
The InChIKey is OISDBARCUXXJBI-OZMSUWCKSA-N. The full InChI is InChI=1S/C22H37NO5/c1-2-3-4-5-6-7-8-9-17(24)11-10-16-14-18-19(22(16)27)15-20(18)23-28-13-12-21(25)26/h10-11,16-17,19,22-24,27H,2-9,12-15H2,1H3,(H,25,26)/t16?,17?,19-,22?/m1/s1.
What are the key properties of 3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid has a molecular weight of 395.54 g/mol, XLogP of 3.69, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid is sourced from PubChem (CID 54152503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).