[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate

C16H22N2O5S — CID 8957482

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C16H22N2O5S/c1-5-10-17-16(20)13(3)23-15(19)11-18(24(4,21)22)14-9-7-6-8-12(14)2/h5-9,13H,1,10-11H2,2-4H3,(H,17,20)/t13-/m0/s1
InChIKeyDEGCJJNGKSZERZ-ZDUSSCGKSA-N
MW354.43 g/mol
LogP0.99
Rot. Bonds8

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate (PubChem CID 8957482) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
PubChem CID8957482
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C16H22N2O5S/c1-5-10-17-16(20)13(3)23-15(19)11-18(24(4,21)22)14-9-7-6-8-12(14)2/h5-9,13H,1,10-11H2,2-4H3,(H,17,20)/t13-/m0/s1
InChIKeyDEGCJJNGKSZERZ-ZDUSSCGKSA-N
XLogP0.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957484
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508333
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357491
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957480
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55365841
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957478
[(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508313
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357476
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 2271965
2-(2-tert-butyl-N-methylsulfonylanilino)-N-prop-2-enylacetamide
CID 113154543
(2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357626
[2-(benzylamino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508416

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate (CID 8957482) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate is C=CCNC(=O)[C@H](C)OC(=O)CN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The InChIKey is DEGCJJNGKSZERZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-5-10-17-16(20)13(3)23-15(19)11-18(24(4,21)22)14-9-7-6-8-12(14)2/h5-9,13H,1,10-11H2,2-4H3,(H,17,20)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate has a molecular weight of 354.43 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 8957482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).