methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate

C13H18FNO3S — CID 69297353

IUPACmethyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate
SMILESCOC(=O)[C@@H](CSCCO)NCc1ccc(F)cc1
InChIInChI=1S/C13H18FNO3S/c1-18-13(17)12(9-19-7-6-16)15-8-10-2-4-11(14)5-3-10/h2-5,12,15-16H,6-9H2,1H3/t12-/m1/s1
InChIKeyMCYJMEQYCXGXPU-GFCCVEGCSA-N
MW287.36 g/mol
LogP1.18
Rot. Bonds8

About methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate

methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate (PubChem CID 69297353) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate
PubChem CID69297353
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Namemethyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate
SMILESCOC(=O)[C@@H](CSCCO)NCc1ccc(F)cc1
InChIInChI=1S/C13H18FNO3S/c1-18-13(17)12(9-19-7-6-16)15-8-10-2-4-11(14)5-3-10/h2-5,12,15-16H,6-9H2,1H3/t12-/m1/s1
InChIKeyMCYJMEQYCXGXPU-GFCCVEGCSA-N
XLogP1.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate?
The IUPAC name of methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate (CID 69297353) is methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate is COC(=O)[C@@H](CSCCO)NCc1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate?
The InChIKey is MCYJMEQYCXGXPU-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-18-13(17)12(9-19-7-6-16)15-8-10-2-4-11(14)5-3-10/h2-5,12,15-16H,6-9H2,1H3/t12-/m1/s1.
What are the key properties of methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate?
methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate has a molecular weight of 287.36 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate is sourced from PubChem (CID 69297353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).