[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

C20H21N3O6 — CID 8940466

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NC(=O)NCc1ccco1
InChIInChI=1S/C20H21N3O6/c1-14(22-17(24)10-9-15-6-3-2-4-7-15)19(26)29-13-18(25)23-20(27)21-12-16-8-5-11-28-16/h2-11,14H,12-13H2,1H3,(H,22,24)(H2,21,23,25,27)/b10-9+/t14-/m0/s1
InChIKeyGEIIOPXHMOHYBY-HBWSCVEGSA-N
MW399.40 g/mol
LogP1.37
Rot. Bonds8

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (PubChem CID 8940466) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
PubChem CID8940466
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NC(=O)NCc1ccco1
InChIInChI=1S/C20H21N3O6/c1-14(22-17(24)10-9-15-6-3-2-4-7-15)19(26)29-13-18(25)23-20(27)21-12-16-8-5-11-28-16/h2-11,14H,12-13H2,1H3,(H,22,24)(H2,21,23,25,27)/b10-9+/t14-/m0/s1
InChIKeyGEIIOPXHMOHYBY-HBWSCVEGSA-N
XLogP1.37
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971766
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940535
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326576
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55926961
methyl 2-(furan-2-ylmethylcarbamoylamino)propanoate
CID 4265713
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 2675467
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939855
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939992
4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590459
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504373

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (CID 8940466) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The InChIKey is GEIIOPXHMOHYBY-HBWSCVEGSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-14(22-17(24)10-9-15-6-3-2-4-7-15)19(26)29-13-18(25)23-20(27)21-12-16-8-5-11-28-16/h2-11,14H,12-13H2,1H3,(H,22,24)(H2,21,23,25,27)/b10-9+/t14-/m0/s1.
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate has a molecular weight of 399.40 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 8940466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).