3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid

C8H14N2O5 — CID 64895138

IUPAC3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid
SMILESCOC(=O)CN(C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C8H14N2O5/c1-10(4-7(13)15-2)8(14)5(9)3-6(11)12/h5H,3-4,9H2,1-2H3,(H,11,12)
InChIKeyDJBCUSXUAFRWQJ-UHFFFAOYSA-N
MW218.21 g/mol
LogP-1.58
Rot. Bonds5

About 3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid

3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid (PubChem CID 64895138) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid
PubChem CID64895138
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid
SMILESCOC(=O)CN(C)C(=O)C(N)CC(=O)O
InChIInChI=1S/C8H14N2O5/c1-10(4-7(13)15-2)8(14)5(9)3-6(11)12/h5H,3-4,9H2,1-2H3,(H,11,12)
InChIKeyDJBCUSXUAFRWQJ-UHFFFAOYSA-N
XLogP-1.58
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid (CID 64895138) is 3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid is COC(=O)CN(C)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid?
The InChIKey is DJBCUSXUAFRWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-10(4-7(13)15-2)8(14)5(9)3-6(11)12/h5H,3-4,9H2,1-2H3,(H,11,12).
What are the key properties of 3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid?
3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid has a molecular weight of 218.21 g/mol, XLogP of -1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64895138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).