tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate

C13H25NO3S — CID 81003425

IUPACtert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate
SMILESCSCCC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO3S/c1-9(2)11(12(16)17-13(3,4)5)14-10(15)7-8-18-6/h9,11H,7-8H2,1-6H3,(H,14,15)/t11-/m1/s1
InChIKeyAALCHHFZOUNDGP-LLVKDONJSA-N
MW275.41 g/mol
LogP2.22
Rot. Bonds6

About tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate

tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate (PubChem CID 81003425) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate
PubChem CID81003425
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Nametert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate
SMILESCSCCC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO3S/c1-9(2)11(12(16)17-13(3,4)5)14-10(15)7-8-18-6/h9,11H,7-8H2,1-6H3,(H,14,15)/t11-/m1/s1
InChIKeyAALCHHFZOUNDGP-LLVKDONJSA-N
XLogP2.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
CID 81003946
tert-butyl (2S)-2-amino-5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 10066982
tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate
CID 80707260
tert-butyl (2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoate
CID 103775011
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-methylsulfanylpropanamide
CID 77038778
tert-butyl (2R)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoate
CID 81003713
tert-butyl (2R)-2-[(2-cyclopentylacetyl)amino]-3-methylbutanoate
CID 81003942
tert-butyl (2S)-2-amino-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 164518140
methylsulfanylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 132534782
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
CID 80707687
tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
CID 115539558

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate?
The IUPAC name of tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate (CID 81003425) is tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate.
What is the SMILES notation for tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate?
The canonical SMILES for tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate is CSCCC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate?
The InChIKey is AALCHHFZOUNDGP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-9(2)11(12(16)17-13(3,4)5)14-10(15)7-8-18-6/h9,11H,7-8H2,1-6H3,(H,14,15)/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate?
tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate has a molecular weight of 275.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate is sourced from PubChem (CID 81003425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).