4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid

C17H25NO5 — CID 54187569

IUPAC4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
SMILESCCCC(O)C#CC1C(O)CC2=C(NOCCCC(=O)O)CC21
InChIInChI=1S/C17H25NO5/c1-2-4-11(19)6-7-12-13-9-15(14(13)10-16(12)20)18-23-8-3-5-17(21)22/h11-13,16,18-20H,2-5,8-10H2,1H3,(H,21,22)
InChIKeyPGDXDJDIPSAHSG-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.19
Rot. Bonds8

About 4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid

4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid (PubChem CID 54187569) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid.

Molecular Properties

Compound Name4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
PubChem CID54187569
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
SMILESCCCC(O)C#CC1C(O)CC2=C(NOCCCC(=O)O)CC21
InChIInChI=1S/C17H25NO5/c1-2-4-11(19)6-7-12-13-9-15(14(13)10-16(12)20)18-23-8-3-5-17(21)22/h11-13,16,18-20H,2-5,8-10H2,1H3,(H,21,22)
InChIKeyPGDXDJDIPSAHSG-UHFFFAOYSA-N
XLogP1.19
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid with MolForge

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Related Compounds

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
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
3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54205006
3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54152503
2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
CID 56623246
5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57194028
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791574
(5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 15942844
(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604231

Frequently Asked Questions

What is the IUPAC name of 4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid?
The IUPAC name of 4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid (CID 54187569) is 4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid.
What is the SMILES notation for 4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid?
The canonical SMILES for 4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid is CCCC(O)C#CC1C(O)CC2=C(NOCCCC(=O)O)CC21.
What is the InChIKey of 4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid?
The InChIKey is PGDXDJDIPSAHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-2-4-11(19)6-7-12-13-9-15(14(13)10-16(12)20)18-23-8-3-5-17(21)22/h11-13,16,18-20H,2-5,8-10H2,1H3,(H,21,22).
What are the key properties of 4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid?
4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid has a molecular weight of 323.39 g/mol, XLogP of 1.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid is sourced from PubChem (CID 54187569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).