[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate

C12H21NO5 — CID 10753761

IUPAC[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)C(C)(C)C
InChIInChI=1S/C12H21NO5/c1-7(18-11(16)12(3,4)5)9(10(15)17-6)13-8(2)14/h7,9H,1-6H3,(H,13,14)/t7-,9+/m1/s1
InChIKeyULFUYPDEDCYXDQ-APPZFPTMSA-N
MW259.30 g/mol
LogP0.64
Rot. Bonds4

About [(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate

[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate (PubChem CID 10753761) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is [(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate
PubChem CID10753761
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)C(C)(C)C
InChIInChI=1S/C12H21NO5/c1-7(18-11(16)12(3,4)5)9(10(15)17-6)13-8(2)14/h7,9H,1-6H3,(H,13,14)/t7-,9+/m1/s1
InChIKeyULFUYPDEDCYXDQ-APPZFPTMSA-N
XLogP0.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate (CID 10753761) is [(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate is COC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is ULFUYPDEDCYXDQ-APPZFPTMSA-N. The full InChI is InChI=1S/C12H21NO5/c1-7(18-11(16)12(3,4)5)9(10(15)17-6)13-8(2)14/h7,9H,1-6H3,(H,13,14)/t7-,9+/m1/s1.
What are the key properties of [(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate?
[(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 259.30 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetamido-4-methoxy-4-oxobutan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10753761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).