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

C20H33NO5 — CID 54398772

IUPAC3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
SMILESCCCCCCCC(O)C=CC1C(O)CC2=C(NOCCC(=O)O)C[C@H]21
InChIInChI=1S/C20H33NO5/c1-2-3-4-5-6-7-14(22)8-9-15-16-12-18(17(16)13-19(15)23)21-26-11-10-20(24)25/h8-9,14-16,19,21-23H,2-7,10-13H2,1H3,(H,24,25)/t14?,15?,16-,19?/m0/s1
InChIKeyVLXDGWUSIZQNQZ-LDWRGQNGSA-N
MW367.49 g/mol
LogP2.91
Rot. Bonds13

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

3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid (PubChem CID 54398772) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
PubChem CID54398772
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
SMILESCCCCCCCC(O)C=CC1C(O)CC2=C(NOCCC(=O)O)C[C@H]21
InChIInChI=1S/C20H33NO5/c1-2-3-4-5-6-7-14(22)8-9-15-16-12-18(17(16)13-19(15)23)21-26-11-10-20(24)25/h8-9,14-16,19,21-23H,2-7,10-13H2,1H3,(H,24,25)/t14?,15?,16-,19?/m0/s1
InChIKeyVLXDGWUSIZQNQZ-LDWRGQNGSA-N
XLogP2.91
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.91
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-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54152503
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
4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
CID 54187569
3-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoic acid
CID 3080729
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
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-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
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
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-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
The IUPAC name of 3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid (CID 54398772) is 3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid.
What is the SMILES notation for 3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
The canonical SMILES for 3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid is CCCCCCCC(O)C=CC1C(O)CC2=C(NOCCC(=O)O)C[C@H]21.
What is the InChIKey of 3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
The InChIKey is VLXDGWUSIZQNQZ-LDWRGQNGSA-N. The full InChI is InChI=1S/C20H33NO5/c1-2-3-4-5-6-7-14(22)8-9-15-16-12-18(17(16)13-19(15)23)21-26-11-10-20(24)25/h8-9,14-16,19,21-23H,2-7,10-13H2,1H3,(H,24,25)/t14?,15?,16-,19?/m0/s1.
What are the key properties of 3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid has a molecular weight of 367.49 g/mol, XLogP of 2.91, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid is sourced from PubChem (CID 54398772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).