[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C20H23N3O4S — CID 8938683

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESNC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)NCCSc1ccccc1
InChIInChI=1S/C20H23N3O4S/c21-20(26)23-17(13-15-7-3-1-4-8-15)19(25)27-14-18(24)22-11-12-28-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,24)(H3,21,23,26)/t17-/m0/s1
InChIKeyTTZGBWSXLVESEH-KRWDZBQOSA-N
MW401.49 g/mol
LogP1.72
Rot. Bonds10

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8938683) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8938683
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESNC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)NCCSc1ccccc1
InChIInChI=1S/C20H23N3O4S/c21-20(26)23-17(13-15-7-3-1-4-8-15)19(25)27-14-18(24)22-11-12-28-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,24)(H3,21,23,26)/t17-/m0/s1
InChIKeyTTZGBWSXLVESEH-KRWDZBQOSA-N
XLogP1.72
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8938266
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate
CID 7604677
[2-oxo-2-(propylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567045
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8936732
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
2-ethoxy-N-(2-phenylsulfanylethyl)acetamide
CID 60668624
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7604294
methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 8937048
2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzamide
CID 8529413
[2-(ethylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582560
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 18197193

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8938683) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is NC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)NCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is TTZGBWSXLVESEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O4S/c21-20(26)23-17(13-15-7-3-1-4-8-15)19(25)27-14-18(24)22-11-12-28-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,24)(H3,21,23,26)/t17-/m0/s1.
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 401.49 g/mol, XLogP of 1.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8938683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).