5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid

C19H17ClFNO6 — CID 155903302

IUPAC5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid
SMILESO=C(O)C(=O)NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(O)C(=O)O
InChIInChI=1S/C19H17ClFNO6/c20-12-5-6-15(21)14(8-12)11-3-1-10(2-4-11)7-13(9-16(23)18(25)26)22-17(24)19(27)28/h1-6,8,13,16,23H,7,9H2,(H,22,24)(H,25,26)(H,27,28)
InChIKeyNTEQDDWNWMUODU-UHFFFAOYSA-N
MW409.80 g/mol
LogP2.09
Rot. Bonds7

About 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid

5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid (PubChem CID 155903302) has the molecular formula C19H17ClFNO6 and a molecular weight of 409.80 g/mol. Its IUPAC name is 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid.

Molecular Properties

Compound Name5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid
PubChem CID155903302
Molecular FormulaC19H17ClFNO6
Molecular Weight409.80 g/mol
Exact Mass409.07
IUPAC Name5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid
SMILESO=C(O)C(=O)NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(O)C(=O)O
InChIInChI=1S/C19H17ClFNO6/c20-12-5-6-15(21)14(8-12)11-3-1-10(2-4-11)7-13(9-16(23)18(25)26)22-17(24)19(27)28/h1-6,8,13,16,23H,7,9H2,(H,22,24)(H,25,26)(H,27,28)
InChIKeyNTEQDDWNWMUODU-UHFFFAOYSA-N
XLogP2.09
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(oxaloamino)pentanoic acid?
The IUPAC name of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid (CID 155903302) is 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid.
What is the SMILES notation for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid?
The canonical SMILES for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid is O=C(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-(oxaloamino)pentanoic acid?
The InChIKey is NTEQDDWNWMUODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO6/c20-12-5-6-15(21)14(8-12)11-3-1-10(2-4-11)7-13(9-16(23)18(25)26)22-17(24)19(27)28/h1-6,8,13,16,23H,7,9H2,(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid?
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid has a molecular weight of 409.80 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-(oxaloamino)pentanoic acid is sourced from PubChem (CID 155903302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).