[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

C20H23NO3S — CID 8506578

IUPAC[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC[C@H](CNC(=O)[C@H](C)OC(=O)/C=C/c1cccs1)c1ccccc1
InChIInChI=1S/C20H23NO3S/c1-3-16(17-8-5-4-6-9-17)14-21-20(23)15(2)24-19(22)12-11-18-10-7-13-25-18/h4-13,15-16H,3,14H2,1-2H3,(H,21,23)/b12-11+/t15-,16+/m0/s1
InChIKeyXWXRGFDLFJDMSI-HMUVLFPJSA-N
MW357.48 g/mol
LogP4.00
Rot. Bonds8

About [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate

[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8506578) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8506578
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCC[C@H](CNC(=O)[C@H](C)OC(=O)/C=C/c1cccs1)c1ccccc1
InChIInChI=1S/C20H23NO3S/c1-3-16(17-8-5-4-6-9-17)14-21-20(23)15(2)24-19(22)12-11-18-10-7-13-25-18/h4-13,15-16H,3,14H2,1-2H3,(H,21,23)/b12-11+/t15-,16+/m0/s1
InChIKeyXWXRGFDLFJDMSI-HMUVLFPJSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8506572
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8506470
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957166
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650925
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648280
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648465
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8725560
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 16525871
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957203
[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957045
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] pyridine-3-carboxylate
CID 9414407

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8506578) is [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is CC[C@H](CNC(=O)[C@H](C)OC(=O)/C=C/c1cccs1)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is XWXRGFDLFJDMSI-HMUVLFPJSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-3-16(17-8-5-4-6-9-17)14-21-20(23)15(2)24-19(22)12-11-18-10-7-13-25-18/h4-13,15-16H,3,14H2,1-2H3,(H,21,23)/b12-11+/t15-,16+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate?
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 357.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8506578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).