[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate

C18H24N2O12 — CID 122603309

IUPAC[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(N)(OC(=O)CC(C)=O)C(N)(OC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C18H24N2O12/c1-9(21)5-13(25)29-17(19,30-14(26)6-10(2)22)18(20,31-15(27)7-11(3)23)32-16(28)8-12(4)24/h5-8,19-20H2,1-4H3
InChIKeyKSLUVERQRSKLKB-UHFFFAOYSA-N
MW460.39 g/mol
LogP-1.70
Rot. Bonds13

About [1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate

[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate (PubChem CID 122603309) has the molecular formula C18H24N2O12 and a molecular weight of 460.39 g/mol. Its IUPAC name is [1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate.

Molecular Properties

Compound Name[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
PubChem CID122603309
Molecular FormulaC18H24N2O12
Molecular Weight460.39 g/mol
Exact Mass460.13
IUPAC Name[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(N)(OC(=O)CC(C)=O)C(N)(OC(=O)CC(C)=O)OC(=O)CC(C)=O
InChIInChI=1S/C18H24N2O12/c1-9(21)5-13(25)29-17(19,30-14(26)6-10(2)22)18(20,31-15(27)7-11(3)23)32-16(28)8-12(4)24/h5-8,19-20H2,1-4H3
InChIKeyKSLUVERQRSKLKB-UHFFFAOYSA-N
XLogP-1.70
TPSA225.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate
CID 12956279
[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate
CID 121427752
3-oxobutanoyl 3-oxobutanoate
CID 18751461
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
CID 172760784
CID 172760784
cobalt;ethyl 3-oxobutanoate
CID 87182205
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
Tris(ethylacetoacetato)aluminium
CID 6333145
silver ethyl 3-oxobutanoate
CID 158624543

Frequently Asked Questions

What is the IUPAC name of [1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate?
The IUPAC name of [1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate (CID 122603309) is [1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate.
What is the SMILES notation for [1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate?
The canonical SMILES for [1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate is CC(=O)CC(=O)OC(N)(OC(=O)CC(C)=O)C(N)(OC(=O)CC(C)=O)OC(=O)CC(C)=O.
What is the InChIKey of [1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate?
The InChIKey is KSLUVERQRSKLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O12/c1-9(21)5-13(25)29-17(19,30-14(26)6-10(2)22)18(20,31-15(27)7-11(3)23)32-16(28)8-12(4)24/h5-8,19-20H2,1-4H3.
What are the key properties of [1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate?
[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate has a molecular weight of 460.39 g/mol, XLogP of -1.70, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate is sourced from PubChem (CID 122603309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).