methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate

C11H18N2O6 — CID 54048601

IUPACmethoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate
SMILESCOCOC(=O)CC(=O)CNCNC(=O)CC(C)=O
InChIInChI=1S/C11H18N2O6/c1-8(14)3-10(16)13-6-12-5-9(15)4-11(17)19-7-18-2/h12H,3-7H2,1-2H3,(H,13,16)
InChIKeyLRHBKNIDGKVQKM-UHFFFAOYSA-N
MW274.27 g/mol
LogP-1.26
Rot. Bonds10

About methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate

methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate (PubChem CID 54048601) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate.

Molecular Properties

Compound Namemethoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate
PubChem CID54048601
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Namemethoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate
SMILESCOCOC(=O)CC(=O)CNCNC(=O)CC(C)=O
InChIInChI=1S/C11H18N2O6/c1-8(14)3-10(16)13-6-12-5-9(15)4-11(17)19-7-18-2/h12H,3-7H2,1-2H3,(H,13,16)
InChIKeyLRHBKNIDGKVQKM-UHFFFAOYSA-N
XLogP-1.26
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methoxymethyl 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate;2-methoxy-N-(2-oxopropyl)acetamide
CID 167615901
methane;methoxymethyl 3-oxobutanoate
CID 158766940
methane;methoxymethyl N-(3-oxobutanoyl)carbamate
CID 157240739
methoxymethyl N-[(methoxymethoxycarbonylamino)methyl]carbamate
CID 59934481
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
(6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate
CID 90180797
methylaminomethyl 3-oxobutanoate
CID 59862131
N-(2-aminoethyl)-3-oxobutanamide
CID 3020471
4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
CID 23571779
methoxymethyl (E)-6-oxohept-3-enoate
CID 153279843
N-(2,2-difluoro-3-hydroxypropyl)-3-oxobutanamide
CID 106173501
N-[2-(diethylamino)-2-oxoethyl]-3-oxobutanamide
CID 112704350

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate?
The IUPAC name of methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate (CID 54048601) is methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate.
What is the SMILES notation for methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate?
The canonical SMILES for methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate is COCOC(=O)CC(=O)CNCNC(=O)CC(C)=O.
What is the InChIKey of methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate?
The InChIKey is LRHBKNIDGKVQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6/c1-8(14)3-10(16)13-6-12-5-9(15)4-11(17)19-7-18-2/h12H,3-7H2,1-2H3,(H,13,16).
What are the key properties of methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate?
methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate has a molecular weight of 274.27 g/mol, XLogP of -1.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate is sourced from PubChem (CID 54048601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).