[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

C22H21N3O7 — CID 55926961

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NC(=O)NCc1ccco1
InChIInChI=1S/C22H21N3O7/c26-19(25-22(29)23-13-16-8-4-10-30-16)14-32-21(28)17(12-15-6-2-1-3-7-15)24-20(27)18-9-5-11-31-18/h1-11,17H,12-14H2,(H,24,27)(H2,23,25,26,29)/t17-/m0/s1
InChIKeyKCAWMMFFWZHULI-KRWDZBQOSA-N
MW439.42 g/mol
LogP1.78
Rot. Bonds9

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 55926961) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID55926961
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NC(=O)NCc1ccco1
InChIInChI=1S/C22H21N3O7/c26-19(25-22(29)23-13-16-8-4-10-30-16)14-32-21(28)17(12-15-6-2-1-3-7-15)24-20(27)18-9-5-11-31-18/h1-11,17H,12-14H2,(H,24,27)(H2,23,25,26,29)/t17-/m0/s1
InChIKeyKCAWMMFFWZHULI-KRWDZBQOSA-N
XLogP1.78
TPSA139.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567017
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55358067
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
[2-oxo-2-(propylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567045
[2-(1,2-diphenylethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55929358
(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 938813
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2398164
[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7858566
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7030612
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 2675467
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2449059

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (CID 55926961) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is KCAWMMFFWZHULI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3O7/c26-19(25-22(29)23-13-16-8-4-10-30-16)14-32-21(28)17(12-15-6-2-1-3-7-15)24-20(27)18-9-5-11-31-18/h1-11,17H,12-14H2,(H,24,27)(H2,23,25,26,29)/t17-/m0/s1.
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 439.42 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 55926961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).