2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid

C21H24BrCl2NO4 — CID 66536555

IUPAC2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
SMILESCOc1ccc(Br)c(CNC(CC(C)C)C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H24BrCl2NO4/c1-12(2)9-18(21(26)27)25-10-13-15(22)7-8-19(28-3)20(13)29-11-14-16(23)5-4-6-17(14)24/h4-8,12,18,25H,9-11H2,1-3H3,(H,26,27)
InChIKeyJMOWGGZKVPTBBZ-UHFFFAOYSA-N
MW505.24 g/mol
LogP5.93
Rot. Bonds10

About 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid

2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66536555) has the molecular formula C21H24BrCl2NO4 and a molecular weight of 505.24 g/mol. Its IUPAC name is 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
PubChem CID66536555
Molecular FormulaC21H24BrCl2NO4
Molecular Weight505.24 g/mol
Exact Mass503.03
IUPAC Name2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
SMILESCOc1ccc(Br)c(CNC(CC(C)C)C(=O)O)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H24BrCl2NO4/c1-12(2)9-18(21(26)27)25-10-13-15(22)7-8-19(28-3)20(13)29-11-14-16(23)5-4-6-17(14)24/h4-8,12,18,25H,9-11H2,1-3H3,(H,26,27)
InChIKeyJMOWGGZKVPTBBZ-UHFFFAOYSA-N
XLogP5.93
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.24
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536547
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-2-amine
CID 66536604
2-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528396
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-2-amine
CID 66537107
N-[4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]acetamide
CID 66544074
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 66536755
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536561
2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66533665
2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66537468
2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66537455
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527153
2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528823

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid (CID 66536555) is 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid is COc1ccc(Br)c(CNC(CC(C)C)C(=O)O)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is JMOWGGZKVPTBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrCl2NO4/c1-12(2)9-18(21(26)27)25-10-13-15(22)7-8-19(28-3)20(13)29-11-14-16(23)5-4-6-17(14)24/h4-8,12,18,25H,9-11H2,1-3H3,(H,26,27).
What are the key properties of 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid?
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 505.24 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66536555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).