methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate

C9H19NO4S — CID 63821804

IUPACmethyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)C(C)C)C(C)C
InChIInChI=1S/C9H19NO4S/c1-6(2)8(9(11)14-5)10-15(12,13)7(3)4/h6-8,10H,1-5H3/t8-/m0/s1
InChIKeyOZUIVDRKAXZMBY-QMMMGPOBSA-N
MW237.32 g/mol
LogP0.51
Rot. Bonds5

About methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate

methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate (PubChem CID 63821804) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate
PubChem CID63821804
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Namemethyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)C(C)C)C(C)C
InChIInChI=1S/C9H19NO4S/c1-6(2)8(9(11)14-5)10-15(12,13)7(3)4/h6-8,10H,1-5H3/t8-/m0/s1
InChIKeyOZUIVDRKAXZMBY-QMMMGPOBSA-N
XLogP0.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-(propan-2-ylsulfonylamino)pentanoate
CID 64585319
methyl 2-(ethylsulfamoylamino)-3-methylbutanoate
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methyl 2-(tert-butylsulfamoylamino)-3-methylbutanoate
CID 114811428
methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909
methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate
CID 113494507
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
methyl 2-[(1-ethoxy-1-oxopropan-2-yl)sulfamoylamino]-3-methylbutanoate
CID 22627927
methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate
CID 165095500
methyl (2R)-2-(2-chlorosulfonylhydrazinyl)-3-methylbutanoate
CID 18727226
methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate
CID 62048094
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate (CID 63821804) is methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate is COC(=O)[C@@H](NS(=O)(=O)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate?
The InChIKey is OZUIVDRKAXZMBY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-6(2)8(9(11)14-5)10-15(12,13)7(3)4/h6-8,10H,1-5H3/t8-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate?
methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate has a molecular weight of 237.32 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate is sourced from PubChem (CID 63821804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).