tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate

C14H27NO5S — CID 103852220

IUPACtert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C(C)S(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5S/c1-8-9(2)11(13(17)20-14(4,5)6)15-12(16)10(3)21(7,18)19/h9-11H,8H2,1-7H3,(H,15,16)/t9-,10?,11-/m0/s1
InChIKeyFYEOQGZKSOCCOY-JRUYECLLSA-N
MW321.44 g/mol
LogP1.29
Rot. Bonds6

About tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate

tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate (PubChem CID 103852220) has the molecular formula C14H27NO5S and a molecular weight of 321.44 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate
PubChem CID103852220
Molecular FormulaC14H27NO5S
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Nametert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C(C)S(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5S/c1-8-9(2)11(13(17)20-14(4,5)6)15-12(16)10(3)21(7,18)19/h9-11H,8H2,1-7H3,(H,15,16)/t9-,10?,11-/m0/s1
InChIKeyFYEOQGZKSOCCOY-JRUYECLLSA-N
XLogP1.29
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[2-[(2-chloroacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoate
CID 175548223
tert-butyl (2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoate
CID 103940412
tert-butyl (2S,3S)-3-methyl-2-[(2-propan-2-yloxyacetyl)amino]pentanoate
CID 103852212
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate
CID 102512584
tert-butyl N-[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-2-oxohexan-3-yl]carbamate
CID 163716842
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate
CID 110612488
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517781
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 103804185

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate?
The IUPAC name of tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate (CID 103852220) is tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate is CC[C@H](C)[C@H](NC(=O)C(C)S(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate?
The InChIKey is FYEOQGZKSOCCOY-JRUYECLLSA-N. The full InChI is InChI=1S/C14H27NO5S/c1-8-9(2)11(13(17)20-14(4,5)6)15-12(16)10(3)21(7,18)19/h9-11H,8H2,1-7H3,(H,15,16)/t9-,10?,11-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate?
tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate has a molecular weight of 321.44 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-methyl-2-(2-methylsulfonylpropanoylamino)pentanoate is sourced from PubChem (CID 103852220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).