[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

C21H24N2O4S — CID 8971125

IUPAC[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)c2cccs2)c1
InChIInChI=1S/C21H24N2O4S/c1-13(2)22-21(26)23-19(24)15(4)27-20(25)17(18-9-6-10-28-18)12-16-8-5-7-14(3)11-16/h5-13,15H,1-4H3,(H2,22,23,24,26)/b17-12+/t15-/m0/s1
InChIKeyZLUYLOHQTAOARV-YSKWHIJTSA-N
MW400.50 g/mol
LogP3.76
Rot. Bonds6

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 8971125) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID8971125
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)c2cccs2)c1
InChIInChI=1S/C21H24N2O4S/c1-13(2)22-21(26)23-19(24)15(4)27-20(25)17(18-9-6-10-28-18)12-16-8-5-7-14(3)11-16/h5-13,15H,1-4H3,(H2,22,23,24,26)/b17-12+/t15-/m0/s1
InChIKeyZLUYLOHQTAOARV-YSKWHIJTSA-N
XLogP3.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8971018
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8632845
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660788
[2-(2,6-difluoroanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660745
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660763
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819586
[2-(4-cyanoanilino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660757
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 16524144
[2-[benzyl(methyl)amino]-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660735
3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one
CID 74652739
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8957614
(E)-3-[3-[2-(3-methylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20985636

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate (CID 8971125) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is Cc1cccc(/C=C(/C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)c2cccs2)c1.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is ZLUYLOHQTAOARV-YSKWHIJTSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-13(2)22-21(26)23-19(24)15(4)27-20(25)17(18-9-6-10-28-18)12-16-8-5-7-14(3)11-16/h5-13,15H,1-4H3,(H2,22,23,24,26)/b17-12+/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate?
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 400.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8971125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).