2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid

C10H18N6O4 — CID 87450042

IUPAC2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid
SMILES[H]/N=C(\N)C(C)(C)/N=N/C(C)(/C(N)=N/[H])C(C(=O)O)C(=O)O
InChIInChI=1S/C10H18N6O4/c1-9(2,7(11)12)15-16-10(3,8(13)14)4(5(17)18)6(19)20/h4H,1-3H3,(H3,11,12)(H3,13,14)(H,17,18)(H,19,20)/b16-15+
InChIKeyWFYQZFLNTKLREA-FOCLMDBBSA-N
MW286.29 g/mol
LogP-0.37
Rot. Bonds7

About 2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid

2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid (PubChem CID 87450042) has the molecular formula C10H18N6O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid.

Molecular Properties

Compound Name2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid
PubChem CID87450042
Molecular FormulaC10H18N6O4
Molecular Weight286.29 g/mol
Exact Mass286.14
IUPAC Name2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid
SMILES[H]/N=C(\N)C(C)(C)/N=N/C(C)(/C(N)=N/[H])C(C(=O)O)C(=O)O
InChIInChI=1S/C10H18N6O4/c1-9(2,7(11)12)15-16-10(3,8(13)14)4(5(17)18)6(19)20/h4H,1-3H3,(H3,11,12)(H3,13,14)(H,17,18)(H,19,20)/b16-15+
InChIKeyWFYQZFLNTKLREA-FOCLMDBBSA-N
XLogP-0.37
TPSA199.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid?
The IUPAC name of 2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid (CID 87450042) is 2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid.
What is the SMILES notation for 2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid?
The canonical SMILES for 2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid is [H]/N=C(\N)C(C)(C)/N=N/C(C)(/C(N)=N/[H])C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid?
The InChIKey is WFYQZFLNTKLREA-FOCLMDBBSA-N. The full InChI is InChI=1S/C10H18N6O4/c1-9(2,7(11)12)15-16-10(3,8(13)14)4(5(17)18)6(19)20/h4H,1-3H3,(H3,11,12)(H3,13,14)(H,17,18)(H,19,20)/b16-15+.
What are the key properties of 2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid?
2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid has a molecular weight of 286.29 g/mol, XLogP of -0.37, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-[(1-amino-1-imino-2-methylpropan-2-yl)diazenyl]-1-iminopropan-2-yl]propanedioic acid is sourced from PubChem (CID 87450042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).