4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate

C11H21NO4 — CID 87758391

IUPAC4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate
SMILESCCOC(=O)CC(N)(CC(C)C)C(=O)OC
InChIInChI=1S/C11H21NO4/c1-5-16-9(13)7-11(12,6-8(2)3)10(14)15-4/h8H,5-7,12H2,1-4H3
InChIKeyOECZSNOONTYFKN-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.86
Rot. Bonds6

About 4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate

4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate (PubChem CID 87758391) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate
PubChem CID87758391
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate
SMILESCCOC(=O)CC(N)(CC(C)C)C(=O)OC
InChIInChI=1S/C11H21NO4/c1-5-16-9(13)7-11(12,6-8(2)3)10(14)15-4/h8H,5-7,12H2,1-4H3
InChIKeyOECZSNOONTYFKN-UHFFFAOYSA-N
XLogP0.86
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate (CID 87758391) is 4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate is CCOC(=O)CC(N)(CC(C)C)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate?
The InChIKey is OECZSNOONTYFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-5-16-9(13)7-11(12,6-8(2)3)10(14)15-4/h8H,5-7,12H2,1-4H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate?
4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate has a molecular weight of 231.29 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 2-amino-2-(2-methylpropyl)butanedioate is sourced from PubChem (CID 87758391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).