2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid

C14H20BrNO3S — CID 66527845

IUPAC2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1ccc(CNC(CCSC)C(=O)O)cc1Br
InChIInChI=1S/C14H20BrNO3S/c1-3-19-13-5-4-10(8-11(13)15)9-16-12(14(17)18)6-7-20-2/h4-5,8,12,16H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyUKLGLIMJXHNBCL-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.14
Rot. Bonds9

About 2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid

2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66527845) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66527845
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1ccc(CNC(CCSC)C(=O)O)cc1Br
InChIInChI=1S/C14H20BrNO3S/c1-3-19-13-5-4-10(8-11(13)15)9-16-12(14(17)18)6-7-20-2/h4-5,8,12,16H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyUKLGLIMJXHNBCL-UHFFFAOYSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528192
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66535750
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569
2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66537468
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527860
(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99796576
2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66533643
2-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563026
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527973
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid (CID 66527845) is 2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid is CCOc1ccc(CNC(CCSC)C(=O)O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is UKLGLIMJXHNBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-3-19-13-5-4-10(8-11(13)15)9-16-12(14(17)18)6-7-20-2/h4-5,8,12,16H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 362.29 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66527845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).