(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid

C21H23ClFNO4 — CID 11567692

IUPAC(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid
SMILESCCC(C)(C)NC(=O)c1ccc(-c2cc(Cl)ccc2O[C@@H](C)C(=O)O)cc1F
InChIInChI=1S/C21H23ClFNO4/c1-5-21(3,4)24-19(25)15-8-6-13(10-17(15)23)16-11-14(22)7-9-18(16)28-12(2)20(26)27/h6-12H,5H2,1-4H3,(H,24,25)(H,26,27)/t12-/m0/s1
InChIKeyLYJDDJHDTLWGTQ-LBPRGKRZSA-N
MW407.87 g/mol
LogP4.92
Rot. Bonds7

About (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid

(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid (PubChem CID 11567692) has the molecular formula C21H23ClFNO4 and a molecular weight of 407.87 g/mol. Its IUPAC name is (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid
PubChem CID11567692
Molecular FormulaC21H23ClFNO4
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Name(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid
SMILESCCC(C)(C)NC(=O)c1ccc(-c2cc(Cl)ccc2O[C@@H](C)C(=O)O)cc1F
InChIInChI=1S/C21H23ClFNO4/c1-5-21(3,4)24-19(25)15-8-6-13(10-17(15)23)16-11-14(22)7-9-18(16)28-12(2)20(26)27/h6-12H,5H2,1-4H3,(H,24,25)(H,26,27)/t12-/m0/s1
InChIKeyLYJDDJHDTLWGTQ-LBPRGKRZSA-N
XLogP4.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid
CID 11646867
4-(5-chloro-2-hydroxyphenyl)-2-fluoro-N-(2-methylbutan-2-yl)benzamide
CID 67277408
(2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid
CID 59736997
(2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
CID 70658283
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917
methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate
CID 94810009
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
4-chloro-2-fluoro-N-(3-hydroxy-2-methylbutan-2-yl)benzamide
CID 115884638
(2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 11598424
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 162551748
4-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid (CID 11567692) is (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid is CCC(C)(C)NC(=O)c1ccc(-c2cc(Cl)ccc2O[C@@H](C)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid?
The InChIKey is LYJDDJHDTLWGTQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23ClFNO4/c1-5-21(3,4)24-19(25)15-8-6-13(10-17(15)23)16-11-14(22)7-9-18(16)28-12(2)20(26)27/h6-12H,5H2,1-4H3,(H,24,25)(H,26,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid?
(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid has a molecular weight of 407.87 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 11567692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).