3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid

C16H16BrNO2S — CID 63464763

IUPAC3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid
SMILESCNC(CSc1ccccc1Br)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H16BrNO2S/c1-18-16(15(19)20,12-7-3-2-4-8-12)11-21-14-10-6-5-9-13(14)17/h2-10,18H,11H2,1H3,(H,19,20)
InChIKeyOWCVMIFKUQAEHX-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.74
Rot. Bonds6

About 3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid

3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid (PubChem CID 63464763) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid
PubChem CID63464763
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid
SMILESCNC(CSc1ccccc1Br)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H16BrNO2S/c1-18-16(15(19)20,12-7-3-2-4-8-12)11-21-14-10-6-5-9-13(14)17/h2-10,18H,11H2,1H3,(H,19,20)
InChIKeyOWCVMIFKUQAEHX-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid
CID 63466924
2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 62255455
4-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695703
2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid
CID 116694125
2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid
CID 107782026
2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid
CID 106495672
1-(2-bromophenyl)sulfanyl-2-methylbutan-2-ol
CID 114496169
3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid
CID 66224522
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 116694249
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694492
2-(ethylamino)-4-methyl-2-phenylpentanoic acid
CID 43753793

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid (CID 63464763) is 3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid is CNC(CSc1ccccc1Br)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid?
The InChIKey is OWCVMIFKUQAEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-18-16(15(19)20,12-7-3-2-4-8-12)11-21-14-10-6-5-9-13(14)17/h2-10,18H,11H2,1H3,(H,19,20).
What are the key properties of 3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid?
3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid has a molecular weight of 366.28 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 63464763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).