dimethyl 2-acetamidobutanedioate

C8H13NO5 — CID 538799

IUPACdimethyl 2-acetamidobutanedioate
SMILESCOC(=O)CC(NC(C)=O)C(=O)OC
InChIInChI=1S/C8H13NO5/c1-5(10)9-6(8(12)14-3)4-7(11)13-2/h6H,4H2,1-3H3,(H,9,10)
InChIKeyVRPXVQSXUIFMKQ-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.77
Rot. Bonds4

About dimethyl 2-acetamidobutanedioate

dimethyl 2-acetamidobutanedioate (PubChem CID 538799) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is dimethyl 2-acetamidobutanedioate.

Molecular Properties

Compound Namedimethyl 2-acetamidobutanedioate
PubChem CID538799
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Namedimethyl 2-acetamidobutanedioate
SMILESCOC(=O)CC(NC(C)=O)C(=O)OC
InChIInChI=1S/C8H13NO5/c1-5(10)9-6(8(12)14-3)4-7(11)13-2/h6H,4H2,1-3H3,(H,9,10)
InChIKeyVRPXVQSXUIFMKQ-UHFFFAOYSA-N
XLogP-0.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetamidobutanedioate?
The IUPAC name of dimethyl 2-acetamidobutanedioate (CID 538799) is dimethyl 2-acetamidobutanedioate.
What is the SMILES notation for dimethyl 2-acetamidobutanedioate?
The canonical SMILES for dimethyl 2-acetamidobutanedioate is COC(=O)CC(NC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-acetamidobutanedioate?
The InChIKey is VRPXVQSXUIFMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-5(10)9-6(8(12)14-3)4-7(11)13-2/h6H,4H2,1-3H3,(H,9,10).
What are the key properties of dimethyl 2-acetamidobutanedioate?
dimethyl 2-acetamidobutanedioate has a molecular weight of 203.19 g/mol, XLogP of -0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetamidobutanedioate is sourced from PubChem (CID 538799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).