methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate

C18H24N2O6S — CID 99800406

IUPACmethyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)[C@H](Oc1ccccc1C#N)C(C)C
InChIInChI=1S/C18H24N2O6S/c1-11(2)16(26-15-9-7-6-8-14(15)10-19)17(21)20-27(23,24)13(4)12(3)18(22)25-5/h6-9,11-13,16H,1-5H3,(H,20,21)/t12-,13-,16-/m1/s1
InChIKeyHLFCZYKQOGRWQV-XJKCOSOUSA-N
MW396.47 g/mol
LogP1.61
Rot. Bonds8

About methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate

methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate (PubChem CID 99800406) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate
PubChem CID99800406
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Namemethyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)[C@H](Oc1ccccc1C#N)C(C)C
InChIInChI=1S/C18H24N2O6S/c1-11(2)16(26-15-9-7-6-8-14(15)10-19)17(21)20-27(23,24)13(4)12(3)18(22)25-5/h6-9,11-13,16H,1-5H3,(H,20,21)/t12-,13-,16-/m1/s1
InChIKeyHLFCZYKQOGRWQV-XJKCOSOUSA-N
XLogP1.61
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate with MolForge

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Related Compounds

methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
2-(2-cyanophenoxy)-N-methylsulfonylpropanamide
CID 47232876
2-(2-cyanophenoxy)-3-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]butanamide
CID 71880999
4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide
CID 55940470
2-(2-cyanophenoxy)-3-methyl-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 55939515
2-(2-cyanophenoxy)-N-[1-(2,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 55929836
2-(2-cyanophenoxy)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbutanamide
CID 55930035
2-(2-cyanophenoxy)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55928847
2-(2-cyanophenoxy)-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-3-methylbutanamide
CID 56552764
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide
CID 55960042
2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide
CID 55929736
methyl 3-(2-cyanophenoxy)butanoate
CID 43536058

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate?
The IUPAC name of methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate (CID 99800406) is methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate.
What is the SMILES notation for methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate?
The canonical SMILES for methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate is COC(=O)[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)[C@H](Oc1ccccc1C#N)C(C)C.
What is the InChIKey of methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate?
The InChIKey is HLFCZYKQOGRWQV-XJKCOSOUSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-11(2)16(26-15-9-7-6-8-14(15)10-19)17(21)20-27(23,24)13(4)12(3)18(22)25-5/h6-9,11-13,16H,1-5H3,(H,20,21)/t12-,13-,16-/m1/s1.
What are the key properties of methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate?
methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate has a molecular weight of 396.47 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]sulfamoyl]-2-methylbutanoate is sourced from PubChem (CID 99800406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).