2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride

C4H12Cl2N2O2 — CID 71309400

IUPAC2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride
SMILESCl.Cl.[2H]C([2H])(N)C([2H])([2H])C(N)C(=O)O
InChIInChI=1S/C4H10N2O2.2ClH/c5-2-1-3(6)4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H/i1D2,2D2;;
InChIKeyCKAAWCHIBBNLOJ-RIZDZYNXSA-N
MW195.08 g/mol
LogP-0.41
Rot. Bonds3

About 2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride

2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride (PubChem CID 71309400) has the molecular formula C4H12Cl2N2O2 and a molecular weight of 195.08 g/mol. Its IUPAC name is 2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride.

Molecular Properties

Compound Name2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride
PubChem CID71309400
Molecular FormulaC4H12Cl2N2O2
Molecular Weight195.08 g/mol
Exact Mass194.05
IUPAC Name2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride
SMILESCl.Cl.[2H]C([2H])(N)C([2H])([2H])C(N)C(=O)O
InChIInChI=1S/C4H10N2O2.2ClH/c5-2-1-3(6)4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H/i1D2,2D2;;
InChIKeyCKAAWCHIBBNLOJ-RIZDZYNXSA-N
XLogP-0.41
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.08
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride?
The IUPAC name of 2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride (CID 71309400) is 2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride.
What is the SMILES notation for 2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride?
The canonical SMILES for 2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride is Cl.Cl.[2H]C([2H])(N)C([2H])([2H])C(N)C(=O)O.
What is the InChIKey of 2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride?
The InChIKey is CKAAWCHIBBNLOJ-RIZDZYNXSA-N. The full InChI is InChI=1S/C4H10N2O2.2ClH/c5-2-1-3(6)4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H/i1D2,2D2;;.
What are the key properties of 2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride?
2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride has a molecular weight of 195.08 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-3,3,4,4-tetradeuteriobutanoic acid;dihydrochloride is sourced from PubChem (CID 71309400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).