2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid

C16H20N6O6 — CID 159033725

IUPAC2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid
SMILESCC(C(=O)O)N(CC#N)CC#N.N#CCN(CC#N)C(CCOC=O)C(=O)O
InChIInChI=1S/C9H11N3O4.C7H9N3O2/c10-2-4-12(5-3-11)8(9(14)15)1-6-16-7-13;1-6(7(11)12)10(4-2-8)5-3-9/h7-8H,1,4-6H2,(H,14,15);6H,4-5H2,1H3,(H,11,12)
InChIKeyJVEVVOOFUSETSF-UHFFFAOYSA-N
MW392.37 g/mol
LogP-0.84
Rot. Bonds12

About 2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid

2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid (PubChem CID 159033725) has the molecular formula C16H20N6O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid
PubChem CID159033725
Molecular FormulaC16H20N6O6
Molecular Weight392.37 g/mol
Exact Mass392.14
IUPAC Name2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid
SMILESCC(C(=O)O)N(CC#N)CC#N.N#CCN(CC#N)C(CCOC=O)C(=O)O
InChIInChI=1S/C9H11N3O4.C7H9N3O2/c10-2-4-12(5-3-11)8(9(14)15)1-6-16-7-13;1-6(7(11)12)10(4-2-8)5-3-9/h7-8H,1,4-6H2,(H,14,15);6H,4-5H2,1H3,(H,11,12)
InChIKeyJVEVVOOFUSETSF-UHFFFAOYSA-N
XLogP-0.84
TPSA202.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid?
The IUPAC name of 2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid (CID 159033725) is 2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid.
What is the SMILES notation for 2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid?
The canonical SMILES for 2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid is CC(C(=O)O)N(CC#N)CC#N.N#CCN(CC#N)C(CCOC=O)C(=O)O.
What is the InChIKey of 2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid?
The InChIKey is JVEVVOOFUSETSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4.C7H9N3O2/c10-2-4-12(5-3-11)8(9(14)15)1-6-16-7-13;1-6(7(11)12)10(4-2-8)5-3-9/h7-8H,1,4-6H2,(H,14,15);6H,4-5H2,1H3,(H,11,12).
What are the key properties of 2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid?
2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid has a molecular weight of 392.37 g/mol, XLogP of -0.84, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(cyanomethyl)amino]-4-formyloxybutanoic acid;2-[bis(cyanomethyl)amino]propanoic acid is sourced from PubChem (CID 159033725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).