methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate

C16H16FNO2S — CID 70668097

IUPACmethyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate
SMILESCOC(=O)[C@@](N)(CSc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H16FNO2S/c1-20-15(19)16(18,12-5-3-2-4-6-12)11-21-14-9-7-13(17)8-10-14/h2-10H,11,18H2,1H3/t16-/m1/s1
InChIKeyORTQHQIVIAJFJN-MRXNPFEDSA-N
MW305.37 g/mol
LogP2.94
Rot. Bonds5

About methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate

methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate (PubChem CID 70668097) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate
PubChem CID70668097
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Namemethyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate
SMILESCOC(=O)[C@@](N)(CSc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H16FNO2S/c1-20-15(19)16(18,12-5-3-2-4-6-12)11-21-14-9-7-13(17)8-10-14/h2-10H,11,18H2,1H3/t16-/m1/s1
InChIKeyORTQHQIVIAJFJN-MRXNPFEDSA-N
XLogP2.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate?
The IUPAC name of methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate (CID 70668097) is methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate is COC(=O)[C@@](N)(CSc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate?
The InChIKey is ORTQHQIVIAJFJN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-20-15(19)16(18,12-5-3-2-4-6-12)11-21-14-9-7-13(17)8-10-14/h2-10H,11,18H2,1H3/t16-/m1/s1.
What are the key properties of methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate?
methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate has a molecular weight of 305.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-(4-fluorophenyl)sulfanyl-2-phenylpropanoate is sourced from PubChem (CID 70668097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).