3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid

C14H18BrNO3S — CID 66136027

IUPAC3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C14H18BrNO3S/c1-10(7-14(18)19)20-9-13(17)16(2)8-11-5-3-4-6-12(11)15/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyHFVKVAWJQYXYFD-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.00
Rot. Bonds7

About 3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid

3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66136027) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66136027
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C14H18BrNO3S/c1-10(7-14(18)19)20-9-13(17)16(2)8-11-5-3-4-6-12(11)15/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyHFVKVAWJQYXYFD-UHFFFAOYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
N-[(2-bromophenyl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide
CID 79683187
3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137180
3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137138
2-(2-aminobutylsulfanyl)-N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 66231248
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987110
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
2-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 17481192
N-[(2-bromophenyl)methyl]-N-methylheptanamide
CID 113221232
2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 62638488
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 61420344

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid (CID 66136027) is 3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid is CC(CC(=O)O)SCC(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of 3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is HFVKVAWJQYXYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-10(7-14(18)19)20-9-13(17)16(2)8-11-5-3-4-6-12(11)15/h3-6,10H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid?
3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 360.27 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66136027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).