5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid

C23H25ClFNO6 — CID 155903305

IUPAC5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid
SMILESCC(C)COC(=O)C(=O)NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(O)C(=O)O
InChIInChI=1S/C23H25ClFNO6/c1-13(2)12-32-23(31)21(28)26-17(11-20(27)22(29)30)9-14-3-5-15(6-4-14)18-10-16(24)7-8-19(18)25/h3-8,10,13,17,20,27H,9,11-12H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyMGQKSDPDMRCRRD-UHFFFAOYSA-N
MW465.91 g/mol
LogP3.21
Rot. Bonds9

About 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid

5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid (PubChem CID 155903305) has the molecular formula C23H25ClFNO6 and a molecular weight of 465.91 g/mol. Its IUPAC name is 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid
PubChem CID155903305
Molecular FormulaC23H25ClFNO6
Molecular Weight465.91 g/mol
Exact Mass465.14
IUPAC Name5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid
SMILESCC(C)COC(=O)C(=O)NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(O)C(=O)O
InChIInChI=1S/C23H25ClFNO6/c1-13(2)12-32-23(31)21(28)26-17(11-20(27)22(29)30)9-14-3-5-15(6-4-14)18-10-16(24)7-8-19(18)25/h3-8,10,13,17,20,27H,9,11-12H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyMGQKSDPDMRCRRD-UHFFFAOYSA-N
XLogP3.21
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid?
The IUPAC name of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid (CID 155903305) is 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid.
What is the SMILES notation for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid?
The canonical SMILES for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid is CC(C)COC(=O)C(=O)NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(O)C(=O)O.
What is the InChIKey of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid?
The InChIKey is MGQKSDPDMRCRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFNO6/c1-13(2)12-32-23(31)21(28)26-17(11-20(27)22(29)30)9-14-3-5-15(6-4-14)18-10-16(24)7-8-19(18)25/h3-8,10,13,17,20,27H,9,11-12H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid?
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid has a molecular weight of 465.91 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[[2-(2-methylpropoxy)-2-oxoacetyl]amino]pentanoic acid is sourced from PubChem (CID 155903305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).