3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid

C8H12N4O6 — CID 90752878

IUPAC3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid
SMILESCC(/N=N/C(C)(C(N)=O)C(=O)O)(C(N)=O)C(=O)O
InChIInChI=1S/C8H12N4O6/c1-7(3(9)13,5(15)16)11-12-8(2,4(10)14)6(17)18/h1-2H3,(H2,9,13)(H2,10,14)(H,15,16)(H,17,18)/b12-11+
InChIKeyMIQYURGBDLSEOH-VAWYXSNFSA-N
MW260.21 g/mol
LogP-1.90
Rot. Bonds6

About 3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid

3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid (PubChem CID 90752878) has the molecular formula C8H12N4O6 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid
PubChem CID90752878
Molecular FormulaC8H12N4O6
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Name3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid
SMILESCC(/N=N/C(C)(C(N)=O)C(=O)O)(C(N)=O)C(=O)O
InChIInChI=1S/C8H12N4O6/c1-7(3(9)13,5(15)16)11-12-8(2,4(10)14)6(17)18/h1-2H3,(H2,9,13)(H2,10,14)(H,15,16)(H,17,18)/b12-11+
InChIKeyMIQYURGBDLSEOH-VAWYXSNFSA-N
XLogP-1.90
TPSA185.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
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'}

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Related Compounds

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3-amino-2,2,3-trimethylbutanamide
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2-carbamoyl-2,4-dimethylpentanoic acid
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2,2-dimethylpropanoic acid
CID 87781698
2-(carbamoyldiazenyl)-2-methylpropanamide
CID 131231786
2-methyl-2-[(2-methyl-3-oxobutan-2-yl)diazenyl]propanamide
CID 126695372
2-amino-2-methylpropanamide;dihydrochloride
CID 142633616
carbamic acid;plumbane
CID 173013217
tert-butyliminourea
CID 12831311
4-amino-2,2-dimethylbutanamide
CID 23366310
3-amino-2,2-dimethylpropanamide;dihydrochloride
CID 172704051

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid (CID 90752878) is 3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid is CC(/N=N/C(C)(C(N)=O)C(=O)O)(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is MIQYURGBDLSEOH-VAWYXSNFSA-N. The full InChI is InChI=1S/C8H12N4O6/c1-7(3(9)13,5(15)16)11-12-8(2,4(10)14)6(17)18/h1-2H3,(H2,9,13)(H2,10,14)(H,15,16)(H,17,18)/b12-11+.
What are the key properties of 3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid?
3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 260.21 g/mol, XLogP of -1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(1-amino-2-carboxy-1-oxopropan-2-yl)diazenyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 90752878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).