3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid

C15H15NO3S — CID 13327095

IUPAC3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid
SMILESNc1ccccc1SC(c1ccccc1)C(O)C(=O)O
InChIInChI=1S/C15H15NO3S/c16-11-8-4-5-9-12(11)20-14(13(17)15(18)19)10-6-2-1-3-7-10/h1-9,13-14,17H,16H2,(H,18,19)
InChIKeyBQRVHWHMMDOHMM-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.55
Rot. Bonds5

About 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid

3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid (PubChem CID 13327095) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid
PubChem CID13327095
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid
SMILESNc1ccccc1SC(c1ccccc1)C(O)C(=O)O
InChIInChI=1S/C15H15NO3S/c16-11-8-4-5-9-12(11)20-14(13(17)15(18)19)10-6-2-1-3-7-10/h1-9,13-14,17H,16H2,(H,18,19)
InChIKeyBQRVHWHMMDOHMM-UHFFFAOYSA-N
XLogP2.55
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid (CID 13327095) is 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid is Nc1ccccc1SC(c1ccccc1)C(O)C(=O)O.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid?
The InChIKey is BQRVHWHMMDOHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c16-11-8-4-5-9-12(11)20-14(13(17)15(18)19)10-6-2-1-3-7-10/h1-9,13-14,17H,16H2,(H,18,19).
What are the key properties of 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid?
3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid has a molecular weight of 289.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid is sourced from PubChem (CID 13327095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).