methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate

C12H23NO3 — CID 11148919

IUPACmethyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-11(2,3)8(9(14)16-7)13-10(15)12(4,5)6/h8H,1-7H3,(H,13,15)/t8-/m1/s1
InChIKeyWHHAEIBHOUPYAY-MRVPVSSYSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds2

About methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate

methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate (PubChem CID 11148919) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate
PubChem CID11148919
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-11(2,3)8(9(14)16-7)13-10(15)12(4,5)6/h8H,1-7H3,(H,13,15)/t8-/m1/s1
InChIKeyWHHAEIBHOUPYAY-MRVPVSSYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate (CID 11148919) is methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate?
The InChIKey is WHHAEIBHOUPYAY-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,3)8(9(14)16-7)13-10(15)12(4,5)6/h8H,1-7H3,(H,13,15)/t8-/m1/s1.
What are the key properties of methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate?
methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoate is sourced from PubChem (CID 11148919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).