(2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid

C5H12N4O4S — CID 166780515

IUPAC(2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid
SMILES[H]/N=N/N([C@H](C(=O)O)C(C)C)S(N)(=O)=O
InChIInChI=1S/C5H12N4O4S/c1-3(2)4(5(10)11)9(8-6)14(7,12)13/h3-4,6H,1-2H3,(H,10,11)(H2,7,12,13)/b8-6+/t4-/m0/s1
InChIKeyYBBNMFIDQCVJFI-WJGHXNTRSA-N
MW224.24 g/mol
LogP-0.45
Rot. Bonds5

About (2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid

(2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid (PubChem CID 166780515) has the molecular formula C5H12N4O4S and a molecular weight of 224.24 g/mol. Its IUPAC name is (2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid
PubChem CID166780515
Molecular FormulaC5H12N4O4S
Molecular Weight224.24 g/mol
Exact Mass224.06
IUPAC Name(2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid
SMILES[H]/N=N/N([C@H](C(=O)O)C(C)C)S(N)(=O)=O
InChIInChI=1S/C5H12N4O4S/c1-3(2)4(5(10)11)9(8-6)14(7,12)13/h3-4,6H,1-2H3,(H,10,11)(H2,7,12,13)/b8-6+/t4-/m0/s1
InChIKeyYBBNMFIDQCVJFI-WJGHXNTRSA-N
XLogP-0.45
TPSA136.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid (CID 166780515) is (2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid is [H]/N=N/N([C@H](C(=O)O)C(C)C)S(N)(=O)=O.
What is the InChIKey of (2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid?
The InChIKey is YBBNMFIDQCVJFI-WJGHXNTRSA-N. The full InChI is InChI=1S/C5H12N4O4S/c1-3(2)4(5(10)11)9(8-6)14(7,12)13/h3-4,6H,1-2H3,(H,10,11)(H2,7,12,13)/b8-6+/t4-/m0/s1.
What are the key properties of (2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid?
(2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid has a molecular weight of 224.24 g/mol, XLogP of -0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[diazenyl(sulfamoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 166780515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).