diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate

C12H21NO6 — CID 103021733

IUPACdiethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)C(C)(C)OC)C(=O)OCC
InChIInChI=1S/C12H21NO6/c1-6-18-9(14)8(10(15)19-7-2)13-11(16)12(3,4)17-5/h8H,6-7H2,1-5H3,(H,13,16)
InChIKeyVMHGXGHNCRPBQI-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.02
Rot. Bonds7

About diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate

diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate (PubChem CID 103021733) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate
PubChem CID103021733
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Namediethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)C(C)(C)OC)C(=O)OCC
InChIInChI=1S/C12H21NO6/c1-6-18-9(14)8(10(15)19-7-2)13-11(16)12(3,4)17-5/h8H,6-7H2,1-5H3,(H,13,16)
InChIKeyVMHGXGHNCRPBQI-UHFFFAOYSA-N
XLogP0.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-2-methylpropanamide
CID 105342956
(2S,3S)-2-[(2-methoxy-2-methylpropanoyl)amino]-3-methylpentanoic acid
CID 103018390
diethyl 2-(butanoylamino)propanedioate
CID 13130446
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methoxy-2-methylpropanamide
CID 103020409
(2S)-4-methoxy-2-[(2-methoxy-2-methylpropanoyl)amino]-4-oxobutanoic acid
CID 103018649
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-methoxy-2-methylpropanamide
CID 103020377
ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate
CID 165482911
diethyl 2-(2-propylpentanoylamino)propanedioate
CID 82989756
3-[(2-methoxy-2-methylpropanoyl)amino]-5,5-dimethylhexanoic acid
CID 103019288
diethyl (2R,3R)-2,3-bis(1,1-dimethoxyethoxy)butanedioate
CID 25110848

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate (CID 103021733) is diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate is CCOC(=O)C(NC(=O)C(C)(C)OC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate?
The InChIKey is VMHGXGHNCRPBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-6-18-9(14)8(10(15)19-7-2)13-11(16)12(3,4)17-5/h8H,6-7H2,1-5H3,(H,13,16).
What are the key properties of diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate?
diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate has a molecular weight of 275.30 g/mol, XLogP of 0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate is sourced from PubChem (CID 103021733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).