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

C22H25Cl2FN2O5 — CID 118653705

IUPAC(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(Cl)c(Oc2cnc(OCC(C)C)c(Cl)c2)cc1F)C(=O)O
InChIInChI=1S/C22H25Cl2FN2O5/c1-5-12(4)19(22(29)30)27-20(28)14-7-15(23)18(8-17(14)25)32-13-6-16(24)21(26-9-13)31-10-11(2)3/h6-9,11-12,19H,5,10H2,1-4H3,(H,27,28)(H,29,30)/t12?,19-/m0/s1
InChIKeyYHBMMGPJCCVAGA-RKLCOFROSA-N
MW487.36 g/mol
LogP5.58
Rot. Bonds10

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

(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid (PubChem CID 118653705) has the molecular formula C22H25Cl2FN2O5 and a molecular weight of 487.36 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid
PubChem CID118653705
Molecular FormulaC22H25Cl2FN2O5
Molecular Weight487.36 g/mol
Exact Mass486.11
IUPAC Name(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(Cl)c(Oc2cnc(OCC(C)C)c(Cl)c2)cc1F)C(=O)O
InChIInChI=1S/C22H25Cl2FN2O5/c1-5-12(4)19(22(29)30)27-20(28)14-7-15(23)18(8-17(14)25)32-13-6-16(24)21(26-9-13)31-10-11(2)3/h6-9,11-12,19H,5,10H2,1-4H3,(H,27,28)(H,29,30)/t12?,19-/m0/s1
InChIKeyYHBMMGPJCCVAGA-RKLCOFROSA-N
XLogP5.58
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.36
LogP ≤ 55.58
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-methylpentanoic 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-methylbutanoic acid
CID 118653703
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-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzamide
CID 123929406
(2S,3S)-2-[(3-chloropyridine-4-carbonyl)amino]-3-methylpentanoic acid
CID 66462208
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
3-methyl-2-[(3,4,5-trichloropyridine-2-carbonyl)amino]pentanoic acid
CID 43239976
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749135
(2S)-2-[(4-bromo-2-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61172061
(2S)-3-methyl-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101335
(2S)-2-[(2-chlorofuran-3-carbonyl)amino]-3-methylpentanoic acid
CID 106683406

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-methylpentanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid (CID 118653705) is (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1cc(Cl)c(Oc2cnc(OCC(C)C)c(Cl)c2)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid?
The InChIKey is YHBMMGPJCCVAGA-RKLCOFROSA-N. The full InChI is InChI=1S/C22H25Cl2FN2O5/c1-5-12(4)19(22(29)30)27-20(28)14-7-15(23)18(8-17(14)25)32-13-6-16(24)21(26-9-13)31-10-11(2)3/h6-9,11-12,19H,5,10H2,1-4H3,(H,27,28)(H,29,30)/t12?,19-/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-methylpentanoic acid?
(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid has a molecular weight of 487.36 g/mol, XLogP of 5.58, 10 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-methylpentanoic acid is sourced from PubChem (CID 118653705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).