methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate

C13H20N2O4S — CID 124615830

IUPACmethyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate
SMILESCNS(=O)(=O)c1cccc([C@H](C)N[C@@H](C)C(=O)OC)c1
InChIInChI=1S/C13H20N2O4S/c1-9(15-10(2)13(16)19-4)11-6-5-7-12(8-11)20(17,18)14-3/h5-10,14-15H,1-4H3/t9-,10-/m0/s1
InChIKeyXDGJPDBQEGYWDU-UWVGGRQHSA-N
MW300.38 g/mol
LogP0.81
Rot. Bonds6

About methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate

methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate (PubChem CID 124615830) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate
PubChem CID124615830
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate
SMILESCNS(=O)(=O)c1cccc([C@H](C)N[C@@H](C)C(=O)OC)c1
InChIInChI=1S/C13H20N2O4S/c1-9(15-10(2)13(16)19-4)11-6-5-7-12(8-11)20(17,18)14-3/h5-10,14-15H,1-4H3/t9-,10-/m0/s1
InChIKeyXDGJPDBQEGYWDU-UWVGGRQHSA-N
XLogP0.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[[(1R)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate
CID 124615833
methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]propanamide
CID 119316352
2-methoxy-2-[3-(methylsulfamoyl)phenyl]acetic acid
CID 22707109
2-amino-2-methyl-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]propanamide;hydrochloride
CID 119316349
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]butanamide;hydrochloride
CID 119771237
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119951139
1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea
CID 95186671
N-methyl-3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506750
N-methyl-3-[(1S)-1-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]ethyl]benzenesulfonamide
CID 97231398
N-[(1R)-1-[3-(methylsulfamoyl)phenyl]ethyl]azetidine-1-carboxamide
CID 95189601

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate (CID 124615830) is methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate is CNS(=O)(=O)c1cccc([C@H](C)N[C@@H](C)C(=O)OC)c1.
What is the InChIKey of methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate?
The InChIKey is XDGJPDBQEGYWDU-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9(15-10(2)13(16)19-4)11-6-5-7-12(8-11)20(17,18)14-3/h5-10,14-15H,1-4H3/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate?
methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate has a molecular weight of 300.38 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate is sourced from PubChem (CID 124615830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).