methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate

C20H23NO2S — CID 87899013

IUPACmethyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1C[C@H]1CSCc1ccccc1
InChIInChI=1S/C20H23NO2S/c1-23-20(22)19(12-16-8-4-2-5-9-16)21-13-18(21)15-24-14-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/t18-,19?,21?/m0/s1
InChIKeyVLQBBJIFXOTGQD-JSOIOWGOSA-N
MW341.48 g/mol
LogP3.39
Rot. Bonds8

About methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate

methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate (PubChem CID 87899013) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate
PubChem CID87899013
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Namemethyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1C[C@H]1CSCc1ccccc1
InChIInChI=1S/C20H23NO2S/c1-23-20(22)19(12-16-8-4-2-5-9-16)21-13-18(21)15-24-14-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/t18-,19?,21?/m0/s1
InChIKeyVLQBBJIFXOTGQD-JSOIOWGOSA-N
XLogP3.39
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl (2S)-2-(3-amino-5-methyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoate
CID 145173321
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate
CID 3288684
(2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid
CID 18665279
methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168503334
methyl 4-benzylsulfanyl-2-(methylamino)butanoate
CID 55143013
methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate
CID 54548317
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate
CID 22094967

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate (CID 87899013) is methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N1C[C@H]1CSCc1ccccc1.
What is the InChIKey of methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate?
The InChIKey is VLQBBJIFXOTGQD-JSOIOWGOSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-23-20(22)19(12-16-8-4-2-5-9-16)21-13-18(21)15-24-14-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/t18-,19?,21?/m0/s1.
What are the key properties of methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate?
methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate has a molecular weight of 341.48 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 87899013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).