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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Related Compounds

methyl 2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]acetate
CID 104903114
3-amino-4-[methyl(2-methylpropyl)amino]-4-oxobutanoic acid
CID 64895078
2-[(2,4-diamino-4-oxobutanoyl)-methylamino]acetic acid
CID 61157104
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315
3-amino-4-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-oxobutanoic acid
CID 64895957
3-amino-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid
CID 64894367
methyl 2-[[(2S)-2-amino-2-phenylacetyl]-methylamino]acetate
CID 93373727
3-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81072974
ethane;methyl 2-[(2-amino-3,3-dimethylbutanoyl)-methylamino]acetate;propane
CID 143023750
(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 138040133
3-methoxy-4-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]butanoic acid
CID 103158193
2-amino-3-methoxy-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 81082656

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).