methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate

C18H28N2O6S — CID 42628462

IUPACmethyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](C)NS(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C18H28N2O6S/c1-6-26-17(21)14(4)19-27(23,24)20(12-15-10-8-7-9-11-15)16(13(2)3)18(22)25-5/h7-11,13-14,16,19H,6,12H2,1-5H3/t14-,16+/m1/s1
InChIKeyAEEXCYQPYJROJG-ZBFHGGJFSA-N
MW400.50 g/mol
LogP1.47
Rot. Bonds10

About methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate

methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate (PubChem CID 42628462) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate
PubChem CID42628462
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Namemethyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](C)NS(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C18H28N2O6S/c1-6-26-17(21)14(4)19-27(23,24)20(12-15-10-8-7-9-11-15)16(13(2)3)18(22)25-5/h7-11,13-14,16,19H,6,12H2,1-5H3/t14-,16+/m1/s1
InChIKeyAEEXCYQPYJROJG-ZBFHGGJFSA-N
XLogP1.47
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate (CID 42628462) is methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](C)NS(=O)(=O)N(Cc1ccccc1)[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate?
The InChIKey is AEEXCYQPYJROJG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-6-26-17(21)14(4)19-27(23,24)20(12-15-10-8-7-9-11-15)16(13(2)3)18(22)25-5/h7-11,13-14,16,19H,6,12H2,1-5H3/t14-,16+/m1/s1.
What are the key properties of methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate has a molecular weight of 400.50 g/mol, XLogP of 1.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-[[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfamoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 42628462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).