[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C16H19N3O5S — CID 7632441

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)CN1CCSC1=O)c1ccccc1
InChIInChI=1S/C16H19N3O5S/c1-2-17-15(22)18-14(21)13(11-6-4-3-5-7-11)24-12(20)10-19-8-9-25-16(19)23/h3-7,13H,2,8-10H2,1H3,(H2,17,18,21,22)/t13-/m0/s1
InChIKeyMTNNKHJKFJLLPP-ZDUSSCGKSA-N
MW365.41 g/mol
LogP1.29
Rot. Bonds6

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 7632441) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID7632441
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)CN1CCSC1=O)c1ccccc1
InChIInChI=1S/C16H19N3O5S/c1-2-17-15(22)18-14(21)13(11-6-4-3-5-7-11)24-12(20)10-19-8-9-25-16(19)23/h3-7,13H,2,8-10H2,1H3,(H2,17,18,21,22)/t13-/m0/s1
InChIKeyMTNNKHJKFJLLPP-ZDUSSCGKSA-N
XLogP1.29
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928582
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 7875023
[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632606
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)acetate
CID 55358992
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenoxyacetate
CID 7697638
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylacetate
CID 7799353
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-hydroxyphenyl)acetate
CID 8672082
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-ethoxyphenoxy)acetate
CID 7274048
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
CID 7767333
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750970
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7810050

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 7632441) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is CCNC(=O)NC(=O)[C@@H](OC(=O)CN1CCSC1=O)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is MTNNKHJKFJLLPP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-2-17-15(22)18-14(21)13(11-6-4-3-5-7-11)24-12(20)10-19-8-9-25-16(19)23/h3-7,13H,2,8-10H2,1H3,(H2,17,18,21,22)/t13-/m0/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 365.41 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 7632441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).