3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid

C21H29NO5 — CID 54322579

IUPAC3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
SMILESCc1ccc(C(O)CCC2CC3C(=NOCCC(=O)O)CC3C2O)c(C)c1
InChIInChI=1S/C21H29NO5/c1-12-3-5-15(13(2)9-12)19(23)6-4-14-10-16-17(21(14)26)11-18(16)22-27-8-7-20(24)25/h3,5,9,14,16-17,19,21,23,26H,4,6-8,10-11H2,1-2H3,(H,24,25)
InChIKeySSQUYWKPRSTQQA-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.98
Rot. Bonds8

About 3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid

3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid (PubChem CID 54322579) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
PubChem CID54322579
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
SMILESCc1ccc(C(O)CCC2CC3C(=NOCCC(=O)O)CC3C2O)c(C)c1
InChIInChI=1S/C21H29NO5/c1-12-3-5-15(13(2)9-12)19(23)6-4-14-10-16-17(21(14)26)11-18(16)22-27-8-7-20(24)25/h3,5,9,14,16-17,19,21,23,26H,4,6-8,10-11H2,1-2H3,(H,24,25)
InChIKeySSQUYWKPRSTQQA-UHFFFAOYSA-N
XLogP2.98
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid?
The IUPAC name of 3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid (CID 54322579) is 3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid.
What is the SMILES notation for 3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid?
The canonical SMILES for 3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid is Cc1ccc(C(O)CCC2CC3C(=NOCCC(=O)O)CC3C2O)c(C)c1.
What is the InChIKey of 3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid?
The InChIKey is SSQUYWKPRSTQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-12-3-5-15(13(2)9-12)19(23)6-4-14-10-16-17(21(14)26)11-18(16)22-27-8-7-20(24)25/h3,5,9,14,16-17,19,21,23,26H,4,6-8,10-11H2,1-2H3,(H,24,25).
What are the key properties of 3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid?
3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid has a molecular weight of 375.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid is sourced from PubChem (CID 54322579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).