[2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite

C7H14N3O4S- — CID 174396611

IUPAC[2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite
SMILESCCC(C)C(N=C(N)N)C(=O)OS(=O)[O-]
InChIInChI=1S/C7H15N3O4S/c1-3-4(2)5(10-7(8)9)6(11)14-15(12)13/h4-5H,3H2,1-2H3,(H,12,13)(H4,8,9,10)/p-1
InChIKeyGAAVBQYYZONGNR-UHFFFAOYSA-M
MW236.27 g/mol
LogP-0.99
Rot. Bonds5

About [2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite

[2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite (PubChem CID 174396611) has the molecular formula C7H14N3O4S- and a molecular weight of 236.27 g/mol. Its IUPAC name is [2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite.

Molecular Properties

Compound Name[2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite
PubChem CID174396611
Molecular FormulaC7H14N3O4S-
Molecular Weight236.27 g/mol
Exact Mass236.07
IUPAC Name[2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite
SMILESCCC(C)C(N=C(N)N)C(=O)OS(=O)[O-]
InChIInChI=1S/C7H15N3O4S/c1-3-4(2)5(10-7(8)9)6(11)14-15(12)13/h4-5H,3H2,1-2H3,(H,12,13)(H4,8,9,10)/p-1
InChIKeyGAAVBQYYZONGNR-UHFFFAOYSA-M
XLogP-0.99
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(sulfonylamino)pentanoic acid
CID 174436724
3-methylbutanoyl sulfite
CID 91281137
2-(4-methylphenyl)propanoyl sulfite
CID 91617235
(2R,3R)-2,3-dimethylpentanamide
CID 170847775
methoxycarbonyl sulfite
CID 123953005
(4-ethoxy-4-oxobutanoyl) sulfite
CID 174879639
calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate
CID 141294411
2-amino-3-methylpentanamide;2,3-dimethylbutane
CID 22928550
(2S)-2-amino-3-methylpentanamide
CID 10290817
2,3-dimethylpentanamide;hydroxylamine
CID 88699485
2-[(2S)-pentan-2-yl]guanidine
CID 94416084
methyl (2S,3S)-2-azido-3-methylpentanoate
CID 57194503

Frequently Asked Questions

What is the IUPAC name of [2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite?
The IUPAC name of [2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite (CID 174396611) is [2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite.
What is the SMILES notation for [2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite?
The canonical SMILES for [2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite is CCC(C)C(N=C(N)N)C(=O)OS(=O)[O-].
What is the InChIKey of [2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite?
The InChIKey is GAAVBQYYZONGNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15N3O4S/c1-3-4(2)5(10-7(8)9)6(11)14-15(12)13/h4-5H,3H2,1-2H3,(H,12,13)(H4,8,9,10)/p-1.
What are the key properties of [2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite?
[2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite has a molecular weight of 236.27 g/mol, XLogP of -0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite is sourced from PubChem (CID 174396611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).