[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

C19H21N3O6S — CID 8980932

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H21N3O6S/c1-13(20-19(25)22-14-7-4-3-5-8-14)18(24)28-12-17(23)21-15-9-6-10-16(11-15)29(2,26)27/h3-11,13H,12H2,1-2H3,(H,21,23)(H2,20,22,25)/t13-/m0/s1
InChIKeyMJOOMICSRNVFPS-ZDUSSCGKSA-N
MW419.46 g/mol
LogP1.78
Rot. Bonds7

About [2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8980932) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8980932
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H21N3O6S/c1-13(20-19(25)22-14-7-4-3-5-8-14)18(24)28-12-17(23)21-15-9-6-10-16(11-15)29(2,26)27/h3-11,13H,12H2,1-2H3,(H,21,23)(H2,20,22,25)/t13-/m0/s1
InChIKeyMJOOMICSRNVFPS-ZDUSSCGKSA-N
XLogP1.78
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887345
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887341
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887318
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887138
N-(3-methylsulfonylphenyl)-2-phenoxyacetamide
CID 26722723
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887195
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-benzamidopropanoate
CID 55305715
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 26747038
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887651
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 8947661
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994869
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928416

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8980932) is [2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is C[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is MJOOMICSRNVFPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-13(20-19(25)22-14-7-4-3-5-8-14)18(24)28-12-17(23)21-15-9-6-10-16(11-15)29(2,26)27/h3-11,13H,12H2,1-2H3,(H,21,23)(H2,20,22,25)/t13-/m0/s1.
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 419.46 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8980932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).