2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate

C21H33N3O8 — CID 11328536

IUPAC2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate
SMILESCCOC(=O)C(C#N)(C(NC(=O)C(C)(C)C)C(=O)OC)C(NC(=O)C(C)(C)C)C(=O)OC
InChIInChI=1S/C21H33N3O8/c1-10-32-18(29)21(11-22,12(14(25)30-8)23-16(27)19(2,3)4)13(15(26)31-9)24-17(28)20(5,6)7/h12-13H,10H2,1-9H3,(H,23,27)(H,24,28)
InChIKeyOEBFSBADJGNBSF-UHFFFAOYSA-N
MW455.51 g/mol
LogP0.47
Rot. Bonds8

About 2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate

2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate (PubChem CID 11328536) has the molecular formula C21H33N3O8 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate
PubChem CID11328536
Molecular FormulaC21H33N3O8
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate
SMILESCCOC(=O)C(C#N)(C(NC(=O)C(C)(C)C)C(=O)OC)C(NC(=O)C(C)(C)C)C(=O)OC
InChIInChI=1S/C21H33N3O8/c1-10-32-18(29)21(11-22,12(14(25)30-8)23-16(27)19(2,3)4)13(15(26)31-9)24-17(28)20(5,6)7/h12-13H,10H2,1-9H3,(H,23,27)(H,24,28)
InChIKeyOEBFSBADJGNBSF-UHFFFAOYSA-N
XLogP0.47
TPSA160.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate with MolForge

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Related Compounds

1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate
CID 87138634
diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
CID 87203866
methyl (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 7024878
ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate
CID 12071981
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate
CID 141391780
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 101049295
N-(1-cyanobutyl)-2,2-dimethylpropanamide
CID 61119497

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate?
The IUPAC name of 2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate (CID 11328536) is 2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate?
The canonical SMILES for 2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate is CCOC(=O)C(C#N)(C(NC(=O)C(C)(C)C)C(=O)OC)C(NC(=O)C(C)(C)C)C(=O)OC.
What is the InChIKey of 2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate?
The InChIKey is OEBFSBADJGNBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O8/c1-10-32-18(29)21(11-22,12(14(25)30-8)23-16(27)19(2,3)4)13(15(26)31-9)24-17(28)20(5,6)7/h12-13H,10H2,1-9H3,(H,23,27)(H,24,28).
What are the key properties of 2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate?
2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate has a molecular weight of 455.51 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O,3-O-dimethyl 2-cyano-1,3-bis(2,2-dimethylpropanoylamino)propane-1,2,3-tricarboxylate is sourced from PubChem (CID 11328536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).