tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate

C13H25NO3 — CID 81003946

IUPACtert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
SMILESCCCC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO3/c1-7-8-10(15)14-11(9(2)3)12(16)17-13(4,5)6/h9,11H,7-8H2,1-6H3,(H,14,15)/t11-/m1/s1
InChIKeyBWAAOBPQJVKXCZ-LLVKDONJSA-N
MW243.35 g/mol
LogP2.27
Rot. Bonds5

About tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate

tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate (PubChem CID 81003946) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
PubChem CID81003946
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
SMILESCCCC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H25NO3/c1-7-8-10(15)14-11(9(2)3)12(16)17-13(4,5)6/h9,11H,7-8H2,1-6H3,(H,14,15)/t11-/m1/s1
InChIKeyBWAAOBPQJVKXCZ-LLVKDONJSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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 (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate
CID 81003425
tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate
CID 80707260
tert-butyl (2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoate
CID 103775011
tert-butyl (2R)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoate
CID 81003713
tert-butyl (2R)-2-[(2-cyclopentylacetyl)amino]-3-methylbutanoate
CID 81003942
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
tert-butyl (3R)-3-(butanoylamino)butanoate
CID 149206745
tert-butyl (2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoate
CID 115539558
2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid
CID 173252164
(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
CID 46900799
tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
CID 113331474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate?
The IUPAC name of tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate (CID 81003946) is tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate?
The canonical SMILES for tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate is CCCC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate?
The InChIKey is BWAAOBPQJVKXCZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25NO3/c1-7-8-10(15)14-11(9(2)3)12(16)17-13(4,5)6/h9,11H,7-8H2,1-6H3,(H,14,15)/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate?
tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate has a molecular weight of 243.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate is sourced from PubChem (CID 81003946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).