2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid

C21H25BrFNO4 — CID 66532583

IUPAC2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
SMILESCCOc1cc(CNC(C(=O)O)C(C)C)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C21H25BrFNO4/c1-4-27-18-9-15(11-24-20(13(2)3)21(25)26)17(22)10-19(18)28-12-14-5-7-16(23)8-6-14/h5-10,13,20,24H,4,11-12H2,1-3H3,(H,25,26)
InChIKeyXNSAWYLJFFBBTO-UHFFFAOYSA-N
MW454.34 g/mol
LogP4.76
Rot. Bonds10

About 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid

2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid (PubChem CID 66532583) has the molecular formula C21H25BrFNO4 and a molecular weight of 454.34 g/mol. Its IUPAC name is 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
PubChem CID66532583
Molecular FormulaC21H25BrFNO4
Molecular Weight454.34 g/mol
Exact Mass453.10
IUPAC Name2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
SMILESCCOc1cc(CNC(C(=O)O)C(C)C)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C21H25BrFNO4/c1-4-27-18-9-15(11-24-20(13(2)3)21(25)26)17(22)10-19(18)28-12-14-5-7-16(23)8-6-14/h5-10,13,20,24H,4,11-12H2,1-3H3,(H,25,26)
InChIKeyXNSAWYLJFFBBTO-UHFFFAOYSA-N
XLogP4.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66532345
2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527616
4-[[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66532572
2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66530734
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66535246
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66533562
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 66541905
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66533264
N-[4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66544865
2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66533643

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid (CID 66532583) is 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid is CCOc1cc(CNC(C(=O)O)C(C)C)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is XNSAWYLJFFBBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFNO4/c1-4-27-18-9-15(11-24-20(13(2)3)21(25)26)17(22)10-19(18)28-12-14-5-7-16(23)8-6-14/h5-10,13,20,24H,4,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 454.34 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66532583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).