2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

C21H26BrNO4S — CID 66534930

IUPAC2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(CNC(CCSC)C(=O)O)c(Br)cc1OCc1ccccc1C
InChIInChI=1S/C21H26BrNO4S/c1-14-6-4-5-7-15(14)13-27-20-11-17(22)16(10-19(20)26-2)12-23-18(21(24)25)8-9-28-3/h4-7,10-11,18,23H,8-9,12-13H2,1-3H3,(H,24,25)
InChIKeyUHHGMIQXNFEDOK-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.64
Rot. Bonds11

About 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66534930) has the molecular formula C21H26BrNO4S and a molecular weight of 468.41 g/mol. Its IUPAC name is 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66534930
Molecular FormulaC21H26BrNO4S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Name2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(CNC(CCSC)C(=O)O)c(Br)cc1OCc1ccccc1C
InChIInChI=1S/C21H26BrNO4S/c1-14-6-4-5-7-15(14)13-27-20-11-17(22)16(10-19(20)26-2)12-23-18(21(24)25)8-9-28-3/h4-7,10-11,18,23H,8-9,12-13H2,1-3H3,(H,24,25)
InChIKeyUHHGMIQXNFEDOK-UHFFFAOYSA-N
XLogP4.64
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66535750
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66534988
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528192
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66534985
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66535051
2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66533643
2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527996
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66535129
5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66534890
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 66535002
2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66537468

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66534930) is 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is COc1cc(CNC(CCSC)C(=O)O)c(Br)cc1OCc1ccccc1C.
What is the InChIKey of 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is UHHGMIQXNFEDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4S/c1-14-6-4-5-7-15(14)13-27-20-11-17(22)16(10-19(20)26-2)12-23-18(21(24)25)8-9-28-3/h4-7,10-11,18,23H,8-9,12-13H2,1-3H3,(H,24,25).
What are the key properties of 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 468.41 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66534930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).