(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid

C21H21ClFNO6 — CID 86292749

IUPAC(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid
SMILESC[C@@](CO)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C21H21ClFNO6/c1-21(11-25,20(29)30)10-15(24-18(26)19(27)28)8-12-2-4-13(5-3-12)16-9-14(22)6-7-17(16)23/h2-7,9,15,25H,8,10-11H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t15-,21+/m1/s1
InChIKeyYKATZJONNKNQSR-VFNWGFHPSA-N
MW437.85 g/mol
LogP2.73
Rot. Bonds8

About (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid

(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid (PubChem CID 86292749) has the molecular formula C21H21ClFNO6 and a molecular weight of 437.85 g/mol. Its IUPAC name is (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid
PubChem CID86292749
Molecular FormulaC21H21ClFNO6
Molecular Weight437.85 g/mol
Exact Mass437.10
IUPAC Name(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid
SMILESC[C@@](CO)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C21H21ClFNO6/c1-21(11-25,20(29)30)10-15(24-18(26)19(27)28)8-12-2-4-13(5-3-12)16-9-14(22)6-7-17(16)23/h2-7,9,15,25H,8,10-11H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t15-,21+/m1/s1
InChIKeyYKATZJONNKNQSR-VFNWGFHPSA-N
XLogP2.73
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 52.73
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 (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid?
The IUPAC name of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid (CID 86292749) is (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid.
What is the SMILES notation for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid?
The canonical SMILES for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid is C[C@@](CO)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid?
The InChIKey is YKATZJONNKNQSR-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H21ClFNO6/c1-21(11-25,20(29)30)10-15(24-18(26)19(27)28)8-12-2-4-13(5-3-12)16-9-14(22)6-7-17(16)23/h2-7,9,15,25H,8,10-11H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t15-,21+/m1/s1.
What are the key properties of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid?
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid has a molecular weight of 437.85 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxaloamino)pentanoic acid is sourced from PubChem (CID 86292749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).