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

C20H23NO3S — CID 8568838

IUPAC[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCCC[C@H](NC(=O)[C@@H](C)OC(=O)/C=C/c1ccsc1)c1ccccc1
InChIInChI=1S/C20H23NO3S/c1-3-7-18(17-8-5-4-6-9-17)21-20(23)15(2)24-19(22)11-10-16-12-13-25-14-16/h4-6,8-15,18H,3,7H2,1-2H3,(H,21,23)/b11-10+/t15-,18+/m1/s1
InChIKeyUIFRWXSCAZKNJJ-ILRDDGFCSA-N
MW357.48 g/mol
LogP4.35
Rot. Bonds8

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

[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 8568838) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID8568838
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESCCC[C@H](NC(=O)[C@@H](C)OC(=O)/C=C/c1ccsc1)c1ccccc1
InChIInChI=1S/C20H23NO3S/c1-3-7-18(17-8-5-4-6-9-17)21-20(23)15(2)24-19(22)11-10-16-12-13-25-14-16/h4-6,8-15,18H,3,7H2,1-2H3,(H,21,23)/b11-10+/t15-,18+/m1/s1
InChIKeyUIFRWXSCAZKNJJ-ILRDDGFCSA-N
XLogP4.35
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 ≤ 54.35
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

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 46810097
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550476
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485454
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 9456845
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550148
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550145
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 55406446
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550102
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550178
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567516
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
CID 59578751
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8976115

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate (CID 8568838) is [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate is CCC[C@H](NC(=O)[C@@H](C)OC(=O)/C=C/c1ccsc1)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is UIFRWXSCAZKNJJ-ILRDDGFCSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-3-7-18(17-8-5-4-6-9-17)21-20(23)15(2)24-19(22)11-10-16-12-13-25-14-16/h4-6,8-15,18H,3,7H2,1-2H3,(H,21,23)/b11-10+/t15-,18+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate?
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 357.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 8568838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).