4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid

C19H31NO5 — CID 54464592

IUPAC4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
SMILESO=C(O)CCCON=C1CC2C1CC(CCC(O)C1CCCC1)C2O
InChIInChI=1S/C19H31NO5/c21-17(12-4-1-2-5-12)8-7-13-10-14-15(19(13)24)11-16(14)20-25-9-3-6-18(22)23/h12-15,17,19,21,24H,1-11H2,(H,22,23)
InChIKeyXDYSSUYROHZRRU-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.57
Rot. Bonds9

About 4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid

4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid (PubChem CID 54464592) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid.

Molecular Properties

Compound Name4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
PubChem CID54464592
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
SMILESO=C(O)CCCON=C1CC2C1CC(CCC(O)C1CCCC1)C2O
InChIInChI=1S/C19H31NO5/c21-17(12-4-1-2-5-12)8-7-13-10-14-15(19(13)24)11-16(14)20-25-9-3-6-18(22)23/h12-15,17,19,21,24H,1-11H2,(H,22,23)
InChIKeyXDYSSUYROHZRRU-UHFFFAOYSA-N
XLogP2.57
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid with MolForge

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Related Compounds

2-[(Z)-[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687349
2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54518678
3-[[2-hydroxy-3-(3-hydroxyundecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54009731
3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54322579
2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54429680
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-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54535403
8-cyclodecyl-8-hydroxyoctanoic acid
CID 150565467
3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54205006
4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxybutanoic acid
CID 88693011
(2S)-2-[[(3S)-3-cyclohexyl-3-hydroxypropyl]amino]nonanedioic acid
CID 70597266
2-[(Z)-[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687390

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid?
The IUPAC name of 4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid (CID 54464592) is 4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid.
What is the SMILES notation for 4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid?
The canonical SMILES for 4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid is O=C(O)CCCON=C1CC2C1CC(CCC(O)C1CCCC1)C2O.
What is the InChIKey of 4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid?
The InChIKey is XDYSSUYROHZRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO5/c21-17(12-4-1-2-5-12)8-7-13-10-14-15(19(13)24)11-16(14)20-25-9-3-6-18(22)23/h12-15,17,19,21,24H,1-11H2,(H,22,23).
What are the key properties of 4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid?
4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid has a molecular weight of 353.46 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid is sourced from PubChem (CID 54464592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).