(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid

C21H23Cl2FN2O5 — CID 118653703

IUPAC(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)COc1ncc(Oc2cc(F)c(C(=O)N[C@H](C(=O)O)C(C)C)cc2Cl)cc1Cl
InChIInChI=1S/C21H23Cl2FN2O5/c1-10(2)9-30-20-15(23)5-12(8-25-20)31-17-7-16(24)13(6-14(17)22)19(27)26-18(11(3)4)21(28)29/h5-8,10-11,18H,9H2,1-4H3,(H,26,27)(H,28,29)/t18-/m0/s1
InChIKeyPUEVGLVMZWOORZ-SFHVURJKSA-N
MW473.33 g/mol
LogP5.19
Rot. Bonds9

About (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid (PubChem CID 118653703) has the molecular formula C21H23Cl2FN2O5 and a molecular weight of 473.33 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid
PubChem CID118653703
Molecular FormulaC21H23Cl2FN2O5
Molecular Weight473.33 g/mol
Exact Mass472.10
IUPAC Name(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)COc1ncc(Oc2cc(F)c(C(=O)N[C@H](C(=O)O)C(C)C)cc2Cl)cc1Cl
InChIInChI=1S/C21H23Cl2FN2O5/c1-10(2)9-30-20-15(23)5-12(8-25-20)31-17-7-16(24)13(6-14(17)22)19(27)26-18(11(3)4)21(28)29/h5-8,10-11,18H,9H2,1-4H3,(H,26,27)(H,28,29)/t18-/m0/s1
InChIKeyPUEVGLVMZWOORZ-SFHVURJKSA-N
XLogP5.19
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid
CID 118653705
5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzamide
CID 123929406
5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-(methylsulfamoyl)benzamide
CID 72949434
5-chloro-4-[[5-chloro-6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]oxy]-2-fluoro-N-methylsulfonylbenzamide
CID 58042409
5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide
CID 72950465
(2R)-2-[(2,5-dichloropyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 114036881
(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 61136776
4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid
CID 58042424
(2S)-2-[[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methylbutanoic acid
CID 130192317
2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 120513273
2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 103628563
4-[[5-chloro-6-[methyl(propan-2-yl)amino]-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2,5-difluorobenzamide
CID 118432599

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid (CID 118653703) is (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid is CC(C)COc1ncc(Oc2cc(F)c(C(=O)N[C@H](C(=O)O)C(C)C)cc2Cl)cc1Cl.
What is the InChIKey of (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is PUEVGLVMZWOORZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O5/c1-10(2)9-30-20-15(23)5-12(8-25-20)31-17-7-16(24)13(6-14(17)22)19(27)26-18(11(3)4)21(28)29/h5-8,10-11,18H,9H2,1-4H3,(H,26,27)(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 473.33 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 118653703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).