[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate

C19H22FNO3S — CID 134295857

IUPAC[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate
SMILESCOc1cc(F)ccc1[C@@H](Sc1ccccc1)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C19H22FNO3S/c1-12(21)19(22)24-13(2)18(25-15-7-5-4-6-8-15)16-10-9-14(20)11-17(16)23-3/h4-13,18H,21H2,1-3H3/t12-,13-,18-/m0/s1
InChIKeyWQEGXWPWLMGLPN-LXIYXOSZSA-N
MW363.45 g/mol
LogP3.95
Rot. Bonds7

About [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate

[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate (PubChem CID 134295857) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate
PubChem CID134295857
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate
SMILESCOc1cc(F)ccc1[C@@H](Sc1ccccc1)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C19H22FNO3S/c1-12(21)19(22)24-13(2)18(25-15-7-5-4-6-8-15)16-10-9-14(20)11-17(16)23-3/h4-13,18H,21H2,1-3H3/t12-,13-,18-/m0/s1
InChIKeyWQEGXWPWLMGLPN-LXIYXOSZSA-N
XLogP3.95
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate (CID 134295857) is [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate is COc1cc(F)ccc1[C@@H](Sc1ccccc1)[C@H](C)OC(=O)[C@H](C)N.
What is the InChIKey of [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is WQEGXWPWLMGLPN-LXIYXOSZSA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-12(21)19(22)24-13(2)18(25-15-7-5-4-6-8-15)16-10-9-14(20)11-17(16)23-3/h4-13,18H,21H2,1-3H3/t12-,13-,18-/m0/s1.
What are the key properties of [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate?
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 363.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylsulfanylpropan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 134295857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).