2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid

C21H26BrNO4 — CID 66532345

IUPAC2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCCOc1cc(CNC(C(=O)O)C(C)C)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C21H26BrNO4/c1-4-26-18-10-16(12-23-20(14(2)3)21(24)25)17(22)11-19(18)27-13-15-8-6-5-7-9-15/h5-11,14,20,23H,4,12-13H2,1-3H3,(H,24,25)
InChIKeyAJAIXBTVKZDJTQ-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.63
Rot. Bonds10

About 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid

2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 66532345) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
PubChem CID66532345
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC Name2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCCOc1cc(CNC(C(=O)O)C(C)C)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C21H26BrNO4/c1-4-26-18-10-16(12-23-20(14(2)3)21(24)25)17(22)11-19(18)27-13-15-8-6-5-7-9-15/h5-11,14,20,23H,4,12-13H2,1-3H3,(H,24,25)
InChIKeyAJAIXBTVKZDJTQ-UHFFFAOYSA-N
XLogP4.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66532583
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
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66542047
1-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386338
4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542085
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527616
2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 66533872
2-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66532742

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid (CID 66532345) is 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid is CCOc1cc(CNC(C(=O)O)C(C)C)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is AJAIXBTVKZDJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4/c1-4-26-18-10-16(12-23-20(14(2)3)21(24)25)17(22)11-19(18)27-13-15-8-6-5-7-9-15/h5-11,14,20,23H,4,12-13H2,1-3H3,(H,24,25).
What are the key properties of 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid?
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 436.35 g/mol, XLogP of 4.63, 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-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66532345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).