sulfo 2,2-diamino-4-methylpentaneperoxoate

C6H14N2O6S — CID 142775652

IUPACsulfo 2,2-diamino-4-methylpentaneperoxoate
SMILESCC(C)CC(N)(N)C(=O)OOS(=O)(=O)O
InChIInChI=1S/C6H14N2O6S/c1-4(2)3-6(7,8)5(9)13-14-15(10,11)12/h4H,3,7-8H2,1-2H3,(H,10,11,12)
InChIKeyFRKMNNGLGHHPFR-UHFFFAOYSA-N
MW242.25 g/mol
LogP-1.08
Rot. Bonds5

About sulfo 2,2-diamino-4-methylpentaneperoxoate

sulfo 2,2-diamino-4-methylpentaneperoxoate (PubChem CID 142775652) has the molecular formula C6H14N2O6S and a molecular weight of 242.25 g/mol. Its IUPAC name is sulfo 2,2-diamino-4-methylpentaneperoxoate.

Molecular Properties

Compound Namesulfo 2,2-diamino-4-methylpentaneperoxoate
PubChem CID142775652
Molecular FormulaC6H14N2O6S
Molecular Weight242.25 g/mol
Exact Mass242.06
IUPAC Namesulfo 2,2-diamino-4-methylpentaneperoxoate
SMILESCC(C)CC(N)(N)C(=O)OOS(=O)(=O)O
InChIInChI=1S/C6H14N2O6S/c1-4(2)3-6(7,8)5(9)13-14-15(10,11)12/h4H,3,7-8H2,1-2H3,(H,10,11,12)
InChIKeyFRKMNNGLGHHPFR-UHFFFAOYSA-N
XLogP-1.08
TPSA141.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
bis(2,4-dimethylpentan-2-yl) carbonate
CID 87132187
(2R)-2-amino-2,4-dimethylpentanamide
CID 14037824
2-methylpropyl hydrogen sulfate;prop-2-enamide
CID 175239758
sulfooxy hydrogen sulfate
CID 24413
3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
CID 142841026
[(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate
CID 140682188
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
O-sulfooxy carbamothioate
CID 156613365
4-methyl-2,2-bis(2-methylpropyl)pentanamide
CID 170848547
N-[(2R)-1-amino-2,4-dimethylpentan-2-yl]methanesulfonamide
CID 97237986

Frequently Asked Questions

What is the IUPAC name of sulfo 2,2-diamino-4-methylpentaneperoxoate?
The IUPAC name of sulfo 2,2-diamino-4-methylpentaneperoxoate (CID 142775652) is sulfo 2,2-diamino-4-methylpentaneperoxoate.
What is the SMILES notation for sulfo 2,2-diamino-4-methylpentaneperoxoate?
The canonical SMILES for sulfo 2,2-diamino-4-methylpentaneperoxoate is CC(C)CC(N)(N)C(=O)OOS(=O)(=O)O.
What is the InChIKey of sulfo 2,2-diamino-4-methylpentaneperoxoate?
The InChIKey is FRKMNNGLGHHPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O6S/c1-4(2)3-6(7,8)5(9)13-14-15(10,11)12/h4H,3,7-8H2,1-2H3,(H,10,11,12).
What are the key properties of sulfo 2,2-diamino-4-methylpentaneperoxoate?
sulfo 2,2-diamino-4-methylpentaneperoxoate has a molecular weight of 242.25 g/mol, XLogP of -1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 2,2-diamino-4-methylpentaneperoxoate is sourced from PubChem (CID 142775652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).