1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate

C10H17NO5 — CID 14019434

IUPAC1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate
SMILESCCOC(=O)[C@](C)(CC(=O)OC)NC(C)=O
InChIInChI=1S/C10H17NO5/c1-5-16-9(14)10(3,11-7(2)12)6-8(13)15-4/h5-6H2,1-4H3,(H,11,12)/t10-/m0/s1
InChIKeyQVOXEZHDGXHRGM-JTQLQIEISA-N
MW231.25 g/mol
LogP0.01
Rot. Bonds5

About 1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate

1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate (PubChem CID 14019434) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate
PubChem CID14019434
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate
SMILESCCOC(=O)[C@](C)(CC(=O)OC)NC(C)=O
InChIInChI=1S/C10H17NO5/c1-5-16-9(14)10(3,11-7(2)12)6-8(13)15-4/h5-6H2,1-4H3,(H,11,12)/t10-/m0/s1
InChIKeyQVOXEZHDGXHRGM-JTQLQIEISA-N
XLogP0.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate (CID 14019434) is 1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate is CCOC(=O)[C@](C)(CC(=O)OC)NC(C)=O.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate?
The InChIKey is QVOXEZHDGXHRGM-JTQLQIEISA-N. The full InChI is InChI=1S/C10H17NO5/c1-5-16-9(14)10(3,11-7(2)12)6-8(13)15-4/h5-6H2,1-4H3,(H,11,12)/t10-/m0/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate?
1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate has a molecular weight of 231.25 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (2S)-2-acetamido-2-methylbutanedioate is sourced from PubChem (CID 14019434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).