[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C20H22N2O5S — CID 9292365

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESC[C@H](NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-16(18-10-6-3-7-11-18)22-19(23)15-27-20(24)14-21-28(25,26)13-12-17-8-4-2-5-9-17/h2-13,16,21H,14-15H2,1H3,(H,22,23)/b13-12+/t16-/m0/s1
InChIKeyLJSPHBHNWSYLSY-DBTPVHCXSA-N
MW402.47 g/mol
LogP2.00
Rot. Bonds9

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 9292365) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID9292365
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESC[C@H](NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O5S/c1-16(18-10-6-3-7-11-18)22-19(23)15-27-20(24)14-21-28(25,26)13-12-17-8-4-2-5-9-17/h2-13,16,21H,14-15H2,1H3,(H,22,23)/b13-12+/t16-/m0/s1
InChIKeyLJSPHBHNWSYLSY-DBTPVHCXSA-N
XLogP2.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate with MolForge

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8892232
[2-(2-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826957
propyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 35522147
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2545965
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499700
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-phenylethenylsulfonylamino)acetate
CID 3286515
[2-(4-ethylphenyl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826850
phenacyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954263
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-benzamidoacetate
CID 2367537
[2-(benzhydrylamino)-2-oxoethyl] 3-methyl-2-(2-phenylethenylsulfonylamino)butanoate
CID 3873515
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826987
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 42460546

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 9292365) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is C[C@H](NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is LJSPHBHNWSYLSY-DBTPVHCXSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-16(18-10-6-3-7-11-18)22-19(23)15-27-20(24)14-21-28(25,26)13-12-17-8-4-2-5-9-17/h2-13,16,21H,14-15H2,1H3,(H,22,23)/b13-12+/t16-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 402.47 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 9292365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).