methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate

C16H17NO3S — CID 6618910

IUPACmethyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C(O)C(Sc1ccccc1N)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-20-16(19)14(18)15(11-7-3-2-4-8-11)21-13-10-6-5-9-12(13)17/h2-10,14-15,18H,17H2,1H3
InChIKeyUYTWXFRKOWROEX-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.64
Rot. Bonds5

About methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate

methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate (PubChem CID 6618910) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate
PubChem CID6618910
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C(O)C(Sc1ccccc1N)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-20-16(19)14(18)15(11-7-3-2-4-8-11)21-13-10-6-5-9-12(13)17/h2-10,14-15,18H,17H2,1H3
InChIKeyUYTWXFRKOWROEX-UHFFFAOYSA-N
XLogP2.64
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate (CID 6618910) is methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate is COC(=O)C(O)C(Sc1ccccc1N)c1ccccc1.
What is the InChIKey of methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate?
The InChIKey is UYTWXFRKOWROEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-20-16(19)14(18)15(11-7-3-2-4-8-11)21-13-10-6-5-9-12(13)17/h2-10,14-15,18H,17H2,1H3.
What are the key properties of methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate?
methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate has a molecular weight of 303.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 6618910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).