2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid

C21H21ClFNO6 — CID 166638701

IUPAC2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid
SMILESCCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2ccc(Cl)cc2F)cc1)NC(=O)C(=O)O
InChIInChI=1S/C21H21ClFNO6/c1-2-30-21(29)18(25)11-15(24-19(26)20(27)28)9-12-3-5-13(6-4-12)16-8-7-14(22)10-17(16)23/h3-8,10,15,18,25H,2,9,11H2,1H3,(H,24,26)(H,27,28)/t15-,18-/m1/s1
InChIKeyUJYHEFQTJGPBRV-CRAIPNDOSA-N
MW437.85 g/mol
LogP2.57
Rot. Bonds8

About 2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid

2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid (PubChem CID 166638701) has the molecular formula C21H21ClFNO6 and a molecular weight of 437.85 g/mol. Its IUPAC name is 2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid
PubChem CID166638701
Molecular FormulaC21H21ClFNO6
Molecular Weight437.85 g/mol
Exact Mass437.10
IUPAC Name2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid
SMILESCCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2ccc(Cl)cc2F)cc1)NC(=O)C(=O)O
InChIInChI=1S/C21H21ClFNO6/c1-2-30-21(29)18(25)11-15(24-19(26)20(27)28)9-12-3-5-13(6-4-12)16-8-7-14(22)10-17(16)23/h3-8,10,15,18,25H,2,9,11H2,1H3,(H,24,26)(H,27,28)/t15-,18-/m1/s1
InChIKeyUJYHEFQTJGPBRV-CRAIPNDOSA-N
XLogP2.57
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 52.57
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 2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid (CID 166638701) is 2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid is CCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2ccc(Cl)cc2F)cc1)NC(=O)C(=O)O.
What is the InChIKey of 2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid?
The InChIKey is UJYHEFQTJGPBRV-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H21ClFNO6/c1-2-30-21(29)18(25)11-15(24-19(26)20(27)28)9-12-3-5-13(6-4-12)16-8-7-14(22)10-17(16)23/h3-8,10,15,18,25H,2,9,11H2,1H3,(H,24,26)(H,27,28)/t15-,18-/m1/s1.
What are the key properties of 2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid?
2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 437.85 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4R)-1-[4-(4-chloro-2-fluorophenyl)phenyl]-5-ethoxy-4-hydroxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 166638701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).