2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate

C21H27N3O6S — CID 42426992

IUPAC2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
SMILESCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C21H27N3O6S/c1-2-29-19(27)14-16-20(28)22-11-12-24(16)21(31)23-17(25)8-9-18(26)30-13-10-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,22,28)(H,23,25,31)/t16-/m1/s1
InChIKeyRLOHUTKKQLQPKD-MRXNPFEDSA-N
MW449.53 g/mol
LogP0.71
Rot. Bonds9

About 2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate

2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate (PubChem CID 42426992) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
PubChem CID42426992
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
SMILESCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C21H27N3O6S/c1-2-29-19(27)14-16-20(28)22-11-12-24(16)21(31)23-17(25)8-9-18(26)30-13-10-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,22,28)(H,23,25,31)/t16-/m1/s1
InChIKeyRLOHUTKKQLQPKD-MRXNPFEDSA-N
XLogP0.71
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-oxo-4-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]butanoate
CID 42427005
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923389
ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate
CID 6235086
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522
2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426988
3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate
CID 4923424
2-phenylethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926961
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947662
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propan-2-yloxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923395

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate (CID 42426992) is 2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate is CCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate?
The InChIKey is RLOHUTKKQLQPKD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-2-29-19(27)14-16-20(28)22-11-12-24(16)21(31)23-17(25)8-9-18(26)30-13-10-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,22,28)(H,23,25,31)/t16-/m1/s1.
What are the key properties of 2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate?
2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate has a molecular weight of 449.53 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate is sourced from PubChem (CID 42426992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).