2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid

C12H16BrNO2S — CID 122036688

IUPAC2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
SMILESCSc1cc(Br)ccc1CN(C)C(C)C(=O)O
InChIInChI=1S/C12H16BrNO2S/c1-8(12(15)16)14(2)7-9-4-5-10(13)6-11(9)17-3/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyKJVZCFGZBJEOTF-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.08
Rot. Bonds5

About 2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid

2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid (PubChem CID 122036688) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
PubChem CID122036688
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
SMILESCSc1cc(Br)ccc1CN(C)C(C)C(=O)O
InChIInChI=1S/C12H16BrNO2S/c1-8(12(15)16)14(2)7-9-4-5-10(13)6-11(9)17-3/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyKJVZCFGZBJEOTF-UHFFFAOYSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-acetamidoethyl-[(4-bromo-2-methylsulfanylphenyl)methyl]amino]propanoic acid
CID 122039411
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
(2R)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120511042
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 62638707
4-bromo-1-ethyl-2-methylsulfanylbenzene
CID 91880753
2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid
CID 122036879
2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid
CID 122036938
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
2-[(2,4-dichlorophenyl)methyl-methylamino]propanoic acid
CID 62638137
(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
CID 120510810
2-[(2-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 65060241
2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122036887

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid (CID 122036688) is 2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid is CSc1cc(Br)ccc1CN(C)C(C)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid?
The InChIKey is KJVZCFGZBJEOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-8(12(15)16)14(2)7-9-4-5-10(13)6-11(9)17-3/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid?
2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid has a molecular weight of 318.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).