(6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate

C16H24N2O8 — CID 90180797

IUPAC(6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate
SMILESCOC(C)C(=O)CC(=O)C(C)OC(=O)CC(=O)NCNC(=O)CC(C)=O
InChIInChI=1S/C16H24N2O8/c1-9(19)5-14(22)17-8-18-15(23)7-16(24)26-11(3)13(21)6-12(20)10(2)25-4/h10-11H,5-8H2,1-4H3,(H,17,22)(H,18,23)
InChIKeyITCBPEMXSGUWCZ-UHFFFAOYSA-N
MW372.37 g/mol
LogP-0.96
Rot. Bonds12

About (6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate

(6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate (PubChem CID 90180797) has the molecular formula C16H24N2O8 and a molecular weight of 372.37 g/mol. Its IUPAC name is (6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate.

Molecular Properties

Compound Name(6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate
PubChem CID90180797
Molecular FormulaC16H24N2O8
Molecular Weight372.37 g/mol
Exact Mass372.15
IUPAC Name(6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate
SMILESCOC(C)C(=O)CC(=O)C(C)OC(=O)CC(=O)NCNC(=O)CC(C)=O
InChIInChI=1S/C16H24N2O8/c1-9(19)5-14(22)17-8-18-15(23)7-16(24)26-11(3)13(21)6-12(20)10(2)25-4/h10-11H,5-8H2,1-4H3,(H,17,22)(H,18,23)
InChIKeyITCBPEMXSGUWCZ-UHFFFAOYSA-N
XLogP-0.96
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate with MolForge

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Related Compounds

methoxymethyl 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate;2-methoxy-N-(2-oxopropyl)acetamide
CID 167615901
2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate
CID 174845734
[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
CID 12529181
1-silylethyl 3-oxobutanoate
CID 175146910
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
3,5-dioxohexan-2-yl prop-2-enoate
CID 20532556
N-[(2S)-2-hydroxypropyl]-3-oxobutanamide
CID 107856858
methoxymethyl 3-oxo-4-[(3-oxobutanoylamino)methylamino]butanoate
CID 54048601
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide
CID 63960200
2-methoxy-7-methyloctane-3,5-dione
CID 24987129

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate?
The IUPAC name of (6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate (CID 90180797) is (6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate.
What is the SMILES notation for (6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate?
The canonical SMILES for (6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate is COC(C)C(=O)CC(=O)C(C)OC(=O)CC(=O)NCNC(=O)CC(C)=O.
What is the InChIKey of (6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate?
The InChIKey is ITCBPEMXSGUWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O8/c1-9(19)5-14(22)17-8-18-15(23)7-16(24)26-11(3)13(21)6-12(20)10(2)25-4/h10-11H,5-8H2,1-4H3,(H,17,22)(H,18,23).
What are the key properties of (6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate?
(6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate has a molecular weight of 372.37 g/mol, XLogP of -0.96, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3,5-dioxoheptan-2-yl) 3-oxo-3-[(3-oxobutanoylamino)methylamino]propanoate is sourced from PubChem (CID 90180797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).