2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid

C20H23BrFNO3 — CID 66527664

IUPAC2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1cc(Br)ccc1OCc1ccccc1F)C(=O)O
InChIInChI=1S/C20H23BrFNO3/c1-13(2)9-18(20(24)25)23-11-15-10-16(21)7-8-19(15)26-12-14-5-3-4-6-17(14)22/h3-8,10,13,18,23H,9,11-12H2,1-2H3,(H,24,25)
InChIKeySQAZFHBXYOSMIU-UHFFFAOYSA-N
MW424.31 g/mol
LogP4.76
Rot. Bonds9

About 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid

2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66527664) has the molecular formula C20H23BrFNO3 and a molecular weight of 424.31 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
PubChem CID66527664
Molecular FormulaC20H23BrFNO3
Molecular Weight424.31 g/mol
Exact Mass423.08
IUPAC Name2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1cc(Br)ccc1OCc1ccccc1F)C(=O)O
InChIInChI=1S/C20H23BrFNO3/c1-13(2)9-18(20(24)25)23-11-15-10-16(21)7-8-19(15)26-12-14-5-3-4-6-17(14)22/h3-8,10,13,18,23H,9,11-12H2,1-2H3,(H,24,25)
InChIKeySQAZFHBXYOSMIU-UHFFFAOYSA-N
XLogP4.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653
(2S)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987604
(1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 40761545
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291425
2-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527077
(2R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727200
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210488
4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
CID 66528381
2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66527672
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528187
(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
CID 120510810

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid (CID 66527664) is 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid is CC(C)CC(NCc1cc(Br)ccc1OCc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is SQAZFHBXYOSMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFNO3/c1-13(2)9-18(20(24)25)23-11-15-10-16(21)7-8-19(15)26-12-14-5-3-4-6-17(14)22/h3-8,10,13,18,23H,9,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 424.31 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66527664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).