4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid

C20H16ClF4NO5 — CID 59607890

IUPAC4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C20H16ClF4NO5/c21-14-3-1-2-13(9-14)12-6-4-11(5-7-12)8-15(10-16(27)28)26-17(29)19(22,23)20(24,25)18(30)31/h1-7,9,15H,8,10H2,(H,26,29)(H,27,28)(H,30,31)/t15-/m1/s1
InChIKeyUIUMOTUFXJFVKO-OAHLLOKOSA-N
MW461.80 g/mol
LogP3.86
Rot. Bonds9

About 4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid

4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid (PubChem CID 59607890) has the molecular formula C20H16ClF4NO5 and a molecular weight of 461.80 g/mol. Its IUPAC name is 4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
PubChem CID59607890
Molecular FormulaC20H16ClF4NO5
Molecular Weight461.80 g/mol
Exact Mass461.07
IUPAC Name4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C20H16ClF4NO5/c21-14-3-1-2-13(9-14)12-6-4-11(5-7-12)8-15(10-16(27)28)26-17(29)19(22,23)20(24,25)18(30)31/h1-7,9,15H,8,10H2,(H,26,29)(H,27,28)(H,30,31)/t15-/m1/s1
InChIKeyUIUMOTUFXJFVKO-OAHLLOKOSA-N
XLogP3.86
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.80
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid (CID 59607890) is 4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid is O=C(O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C(F)(F)C(F)(F)C(=O)O.
What is the InChIKey of 4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The InChIKey is UIUMOTUFXJFVKO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H16ClF4NO5/c21-14-3-1-2-13(9-14)12-6-4-11(5-7-12)8-15(10-16(27)28)26-17(29)19(22,23)20(24,25)18(30)31/h1-7,9,15H,8,10H2,(H,26,29)(H,27,28)(H,30,31)/t15-/m1/s1.
What are the key properties of 4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid has a molecular weight of 461.80 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-carboxy-3-[4-(3-chlorophenyl)phenyl]propan-2-yl]amino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid is sourced from PubChem (CID 59607890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).