2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid

C19H21Br2NO3S — CID 66527905

IUPAC2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1cc(Br)c(OCc2ccccc2)c(Br)c1)C(=O)O
InChIInChI=1S/C19H21Br2NO3S/c1-26-8-7-17(19(23)24)22-11-14-9-15(20)18(16(21)10-14)25-12-13-5-3-2-4-6-13/h2-6,9-10,17,22H,7-8,11-12H2,1H3,(H,23,24)
InChIKeyDFDIMJWTBLZISY-UHFFFAOYSA-N
MW503.26 g/mol
LogP5.09
Rot. Bonds10

About 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid

2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66527905) has the molecular formula C19H21Br2NO3S and a molecular weight of 503.26 g/mol. Its IUPAC name is 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66527905
Molecular FormulaC19H21Br2NO3S
Molecular Weight503.26 g/mol
Exact Mass500.96
IUPAC Name2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1cc(Br)c(OCc2ccccc2)c(Br)c1)C(=O)O
InChIInChI=1S/C19H21Br2NO3S/c1-26-8-7-17(19(23)24)22-11-14-9-15(20)18(16(21)10-14)25-12-13-5-3-2-4-6-13/h2-6,9-10,17,22H,7-8,11-12H2,1H3,(H,23,24)
InChIKeyDFDIMJWTBLZISY-UHFFFAOYSA-N
XLogP5.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.26
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569
2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527860
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527388
2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528242
2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528823
2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527996
2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527621
2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528684
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124287
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid (CID 66527905) is 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid is CSCCC(NCc1cc(Br)c(OCc2ccccc2)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is DFDIMJWTBLZISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2NO3S/c1-26-8-7-17(19(23)24)22-11-14-9-15(20)18(16(21)10-14)25-12-13-5-3-2-4-6-13/h2-6,9-10,17,22H,7-8,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 503.26 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66527905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).