2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid

C20H23BrClNO4 — CID 66535246

IUPAC2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
SMILESCOc1cc(CNC(C(=O)O)C(C)C)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C20H23BrClNO4/c1-12(2)19(20(24)25)23-10-14-8-17(26-3)18(9-16(14)21)27-11-13-5-4-6-15(22)7-13/h4-9,12,19,23H,10-11H2,1-3H3,(H,24,25)
InChIKeyZEXJPRYJYDRICA-UHFFFAOYSA-N
MW456.76 g/mol
LogP4.89
Rot. Bonds9

About 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid

2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid (PubChem CID 66535246) has the molecular formula C20H23BrClNO4 and a molecular weight of 456.76 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
PubChem CID66535246
Molecular FormulaC20H23BrClNO4
Molecular Weight456.76 g/mol
Exact Mass455.05
IUPAC Name2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
SMILESCOc1cc(CNC(C(=O)O)C(C)C)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C20H23BrClNO4/c1-12(2)19(20(24)25)23-10-14-8-17(26-3)18(9-16(14)21)27-11-13-5-4-6-15(22)7-13/h4-9,12,19,23H,10-11H2,1-3H3,(H,24,25)
InChIKeyZEXJPRYJYDRICA-UHFFFAOYSA-N
XLogP4.89
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.76
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66533562
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66532345
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 66535206
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66535212
2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66532583
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
2-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66535164
2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66530734
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66535171
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-methoxyaniline
CID 66541237
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66534366

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid (CID 66535246) is 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid is COc1cc(CNC(C(=O)O)C(C)C)c(Br)cc1OCc1cccc(Cl)c1.
What is the InChIKey of 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is ZEXJPRYJYDRICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClNO4/c1-12(2)19(20(24)25)23-10-14-8-17(26-3)18(9-16(14)21)27-11-13-5-4-6-15(22)7-13/h4-9,12,19,23H,10-11H2,1-3H3,(H,24,25).
What are the key properties of 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid?
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 456.76 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66535246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).