2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid

C21H24BrClFNO4S — CID 66533643

IUPAC2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1cc(CNC(CCSC)C(=O)O)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C21H24BrClFNO4S/c1-3-28-19-8-14(11-25-18(21(26)27)6-7-30-2)16(22)10-20(19)29-12-13-4-5-15(24)9-17(13)23/h4-5,8-10,18,25H,3,6-7,11-12H2,1-2H3,(H,26,27)
InChIKeyQNSNPKKEQOGOHD-UHFFFAOYSA-N
MW520.85 g/mol
LogP5.52
Rot. Bonds12

About 2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66533643) has the molecular formula C21H24BrClFNO4S and a molecular weight of 520.85 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66533643
Molecular FormulaC21H24BrClFNO4S
Molecular Weight520.85 g/mol
Exact Mass519.03
IUPAC Name2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1cc(CNC(CCSC)C(=O)O)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C21H24BrClFNO4S/c1-3-28-19-8-14(11-25-18(21(26)27)6-7-30-2)16(22)10-20(19)29-12-13-4-5-15(24)9-17(13)23/h4-5,8-10,18,25H,3,6-7,11-12H2,1-2H3,(H,26,27)
InChIKeyQNSNPKKEQOGOHD-UHFFFAOYSA-N
XLogP5.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66535750
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66533264
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66534930
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538326
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine
CID 66533181
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 66531623
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66533236
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine
CID 66541298
2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66533665

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66533643) is 2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid is CCOc1cc(CNC(CCSC)C(=O)O)c(Br)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is QNSNPKKEQOGOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClFNO4S/c1-3-28-19-8-14(11-25-18(21(26)27)6-7-30-2)16(22)10-20(19)29-12-13-4-5-15(24)9-17(13)23/h4-5,8-10,18,25H,3,6-7,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 520.85 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66533643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).