3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid

C15H14BrNO2S — CID 79532878

IUPAC3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid
SMILESNc1ccc(Br)cc1SCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H14BrNO2S/c16-11-6-7-13(17)14(8-11)20-9-12(15(18)19)10-4-2-1-3-5-10/h1-8,12H,9,17H2,(H,18,19)
InChIKeyPSPSXXQQHMNKRJ-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.99
Rot. Bonds5

About 3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid

3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid (PubChem CID 79532878) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid
PubChem CID79532878
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid
SMILESNc1ccc(Br)cc1SCC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H14BrNO2S/c16-11-6-7-13(17)14(8-11)20-9-12(15(18)19)10-4-2-1-3-5-10/h1-8,12H,9,17H2,(H,18,19)
InChIKeyPSPSXXQQHMNKRJ-UHFFFAOYSA-N
XLogP3.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid
CID 79142191
2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461031
3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid
CID 64565605
2-(2-amino-5-bromophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 79519416
3-(2-amino-5-bromophenyl)sulfanyl-N-phenylpropanamide
CID 79533355
1-(2-amino-5-bromophenyl)sulfanylbutan-2-ol
CID 79533607
4-(2-amino-5-bromophenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79532965
2-(2-amino-5-bromophenyl)sulfanyl-1-(3-methoxyphenyl)ethanol
CID 81133461
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
2-(2-amino-5-bromophenyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 79533863
(2S)-2-phenyl-3-phenylsulfanylpropanamide
CID 59979029
4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid
CID 79532834

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid?
The IUPAC name of 3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid (CID 79532878) is 3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid is Nc1ccc(Br)cc1SCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid?
The InChIKey is PSPSXXQQHMNKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-11-6-7-13(17)14(8-11)20-9-12(15(18)19)10-4-2-1-3-5-10/h1-8,12H,9,17H2,(H,18,19).
What are the key properties of 3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid?
3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid has a molecular weight of 352.25 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-bromophenyl)sulfanyl-2-phenylpropanoic acid is sourced from PubChem (CID 79532878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).