methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate

C16H27N3O5S — CID 99793754

IUPACmethyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate
SMILESCOC(=O)[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)[C@H](C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C16H27N3O5S/c1-9(8-14-11(3)17-19(6)12(14)4)15(20)18-25(22,23)13(5)10(2)16(21)24-7/h9-10,13H,8H2,1-7H3,(H,18,20)/t9-,10-,13-/m1/s1
InChIKeyKALASNQQBBVFER-GIPNMCIBSA-N
MW373.48 g/mol
LogP0.86
Rot. Bonds7

About methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate

methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate (PubChem CID 99793754) has the molecular formula C16H27N3O5S and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate
PubChem CID99793754
Molecular FormulaC16H27N3O5S
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Namemethyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate
SMILESCOC(=O)[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)[C@H](C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C16H27N3O5S/c1-9(8-14-11(3)17-19(6)12(14)4)15(20)18-25(22,23)13(5)10(2)16(21)24-7/h9-10,13H,8H2,1-7H3,(H,18,20)/t9-,10-,13-/m1/s1
InChIKeyKALASNQQBBVFER-GIPNMCIBSA-N
XLogP0.86
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170294
4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170957
2-cyclopropyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
CID 119213844
methyl 3-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2-methylpropanoate
CID 65296474
(2S)-2-methyl-N-(1-methylpiperidin-4-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95778785
2-[3-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid
CID 119231075
3-amino-2-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]butanamide;hydrochloride
CID 120501674
4-methyl-4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]pentanoic acid
CID 119204397
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110004546
N-(2-amino-2-phenylethyl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 119529693
2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 119394606
2-[methyl-[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 119209411

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate?
The IUPAC name of methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate (CID 99793754) is methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate?
The canonical SMILES for methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate is COC(=O)[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)[C@H](C)Cc1c(C)nn(C)c1C.
What is the InChIKey of methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate?
The InChIKey is KALASNQQBBVFER-GIPNMCIBSA-N. The full InChI is InChI=1S/C16H27N3O5S/c1-9(8-14-11(3)17-19(6)12(14)4)15(20)18-25(22,23)13(5)10(2)16(21)24-7/h9-10,13H,8H2,1-7H3,(H,18,20)/t9-,10-,13-/m1/s1.
What are the key properties of methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate?
methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate has a molecular weight of 373.48 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-methyl-3-[[(2R)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]sulfamoyl]butanoate is sourced from PubChem (CID 99793754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).