(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid

C24H24ClFN2O5 — CID 158123972

IUPAC(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCC[C@](C)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(=O)[nH]o1)C(=O)O
InChIInChI=1S/C24H24ClFN2O5/c1-3-24(2,23(31)32)13-17(27-22(30)20-12-21(29)28-33-20)10-14-4-6-15(7-5-14)18-11-16(25)8-9-19(18)26/h4-9,11-12,17H,3,10,13H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t17-,24-/m1/s1
InChIKeyCBGQILKFXDDINY-MZNJEOGPSA-N
MW474.92 g/mol
LogP4.66
Rot. Bonds9

About (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid

(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid (PubChem CID 158123972) has the molecular formula C24H24ClFN2O5 and a molecular weight of 474.92 g/mol. Its IUPAC name is (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
PubChem CID158123972
Molecular FormulaC24H24ClFN2O5
Molecular Weight474.92 g/mol
Exact Mass474.14
IUPAC Name(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCC[C@](C)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(=O)[nH]o1)C(=O)O
InChIInChI=1S/C24H24ClFN2O5/c1-3-24(2,23(31)32)13-17(27-22(30)20-12-21(29)28-33-20)10-14-4-6-15(7-5-14)18-11-16(25)8-9-19(18)26/h4-9,11-12,17H,3,10,13H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t17-,24-/m1/s1
InChIKeyCBGQILKFXDDINY-MZNJEOGPSA-N
XLogP4.66
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid (CID 158123972) is (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid is CC[C@](C)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(=O)[nH]o1)C(=O)O.
What is the InChIKey of (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The InChIKey is CBGQILKFXDDINY-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H24ClFN2O5/c1-3-24(2,23(31)32)13-17(27-22(30)20-12-21(29)28-33-20)10-14-4-6-15(7-5-14)18-11-16(25)8-9-19(18)26/h4-9,11-12,17H,3,10,13H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t17-,24-/m1/s1.
What are the key properties of (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 474.92 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 158123972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).