3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid

C19H20ClNO5 — CID 54405710

IUPAC3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
SMILESO=C(O)CCONC1=C2CC(C#CC(O)c3ccc(Cl)cc3)C(O)C2C1
InChIInChI=1S/C19H20ClNO5/c20-13-4-1-11(2-5-13)17(22)6-3-12-9-14-15(19(12)25)10-16(14)21-26-8-7-18(23)24/h1-2,4-5,12,15,17,19,21-22,25H,7-10H2,(H,23,24)
InChIKeyVQNBDTIPEPUJHI-UHFFFAOYSA-N
MW377.82 g/mol
LogP2.03
Rot. Bonds6

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

3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid (PubChem CID 54405710) has the molecular formula C19H20ClNO5 and a molecular weight of 377.82 g/mol. Its IUPAC name is 3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
PubChem CID54405710
Molecular FormulaC19H20ClNO5
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Name3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
SMILESO=C(O)CCONC1=C2CC(C#CC(O)c3ccc(Cl)cc3)C(O)C2C1
InChIInChI=1S/C19H20ClNO5/c20-13-4-1-11(2-5-13)17(22)6-3-12-9-14-15(19(12)25)10-16(14)21-26-8-7-18(23)24/h1-2,4-5,12,15,17,19,21-22,25H,7-10H2,(H,23,24)
InChIKeyVQNBDTIPEPUJHI-UHFFFAOYSA-N
XLogP2.03
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 52.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
The IUPAC name of 3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid (CID 54405710) is 3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid.
What is the SMILES notation for 3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
The canonical SMILES for 3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid is O=C(O)CCONC1=C2CC(C#CC(O)c3ccc(Cl)cc3)C(O)C2C1.
What is the InChIKey of 3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
The InChIKey is VQNBDTIPEPUJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5/c20-13-4-1-11(2-5-13)17(22)6-3-12-9-14-15(19(12)25)10-16(14)21-26-8-7-18(23)24/h1-2,4-5,12,15,17,19,21-22,25H,7-10H2,(H,23,24).
What are the key properties of 3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid?
3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid has a molecular weight of 377.82 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(4-chlorophenyl)-3-hydroxyprop-1-ynyl]-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid is sourced from PubChem (CID 54405710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).