methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate

C11H23NO4S — CID 113494507

IUPACmethyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate
SMILESCCS(=O)(=O)CC(C)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C11H23NO4S/c1-6-17(14,15)7-9(4)12-10(8(2)3)11(13)16-5/h8-10,12H,6-7H2,1-5H3/t9?,10-/m0/s1
InChIKeyWQNLCXXZJOSXLV-AXDSSHIGSA-N
MW265.37 g/mol
LogP0.60
Rot. Bonds7

About methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate

methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate (PubChem CID 113494507) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate
PubChem CID113494507
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Namemethyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate
SMILESCCS(=O)(=O)CC(C)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C11H23NO4S/c1-6-17(14,15)7-9(4)12-10(8(2)3)11(13)16-5/h8-10,12H,6-7H2,1-5H3/t9?,10-/m0/s1
InChIKeyWQNLCXXZJOSXLV-AXDSSHIGSA-N
XLogP0.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909
3-methyl-2-(1-methylsulfonylpropan-2-ylamino)butanoic acid
CID 64631382
methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate
CID 63821804
2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]butanoic acid
CID 115352711
methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate
CID 165095500
methyl (2S)-3-methyl-2-(2-methylundecan-3-ylamino)butanoate
CID 24755164
methyl 2-(ethylsulfamoylamino)-3-methylbutanoate
CID 114811430
(2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutan-1-ol
CID 114987230
methyl 3-methyl-2-(propan-2-ylsulfonylamino)pentanoate
CID 64585319
methyl 2-(1-methoxypropan-2-ylamino)-3-methylpentanoate
CID 62535658
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate
CID 43508849

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate (CID 113494507) is methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate is CCS(=O)(=O)CC(C)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate?
The InChIKey is WQNLCXXZJOSXLV-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-6-17(14,15)7-9(4)12-10(8(2)3)11(13)16-5/h8-10,12H,6-7H2,1-5H3/t9?,10-/m0/s1.
What are the key properties of methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate?
methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate has a molecular weight of 265.37 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1-ethylsulfonylpropan-2-ylamino)-3-methylbutanoate is sourced from PubChem (CID 113494507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).