diamino 2,3-dimethylbutanedioate

C6H12N2O4 — CID 22892701

IUPACdiamino 2,3-dimethylbutanedioate
SMILESCC(C(=O)ON)C(C)C(=O)ON
InChIInChI=1S/C6H12N2O4/c1-3(5(9)11-7)4(2)6(10)12-8/h3-4H,7-8H2,1-2H3
InChIKeyIVNUZYNSQSPGPZ-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.91
Rot. Bonds3

About diamino 2,3-dimethylbutanedioate

diamino 2,3-dimethylbutanedioate (PubChem CID 22892701) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is diamino 2,3-dimethylbutanedioate.

Molecular Properties

Compound Namediamino 2,3-dimethylbutanedioate
PubChem CID22892701
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Namediamino 2,3-dimethylbutanedioate
SMILESCC(C(=O)ON)C(C)C(=O)ON
InChIInChI=1S/C6H12N2O4/c1-3(5(9)11-7)4(2)6(10)12-8/h3-4H,7-8H2,1-2H3
InChIKeyIVNUZYNSQSPGPZ-UHFFFAOYSA-N
XLogP-0.91
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diamino 2,3-dimethylbutanedioate?
The IUPAC name of diamino 2,3-dimethylbutanedioate (CID 22892701) is diamino 2,3-dimethylbutanedioate.
What is the SMILES notation for diamino 2,3-dimethylbutanedioate?
The canonical SMILES for diamino 2,3-dimethylbutanedioate is CC(C(=O)ON)C(C)C(=O)ON.
What is the InChIKey of diamino 2,3-dimethylbutanedioate?
The InChIKey is IVNUZYNSQSPGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-3(5(9)11-7)4(2)6(10)12-8/h3-4H,7-8H2,1-2H3.
What are the key properties of diamino 2,3-dimethylbutanedioate?
diamino 2,3-dimethylbutanedioate has a molecular weight of 176.17 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diamino 2,3-dimethylbutanedioate is sourced from PubChem (CID 22892701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).