[(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium

C8H16NO4+ — CID 118584474

IUPAC[(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium
SMILESCC(C)C[C@H](C=[N+](O)O)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-6(2)3-7(4-8(10)11)5-9(12)13/h5-7H,3-4H2,1-2H3,(H2-,10,11,12,13)/p+1/t7-/m0/s1
InChIKeyCWTUZTBGSPRVPZ-ZETCQYMHSA-O
MW190.22 g/mol
LogP0.99
Rot. Bonds5

About [(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium

[(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium (PubChem CID 118584474) has the molecular formula C8H16NO4+ and a molecular weight of 190.22 g/mol. Its IUPAC name is [(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium.

Molecular Properties

Compound Name[(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium
PubChem CID118584474
Molecular FormulaC8H16NO4+
Molecular Weight190.22 g/mol
Exact Mass190.11
IUPAC Name[(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium
SMILESCC(C)C[C@H](C=[N+](O)O)CC(=O)O
InChIInChI=1S/C8H15NO4/c1-6(2)3-7(4-8(10)11)5-9(12)13/h5-7H,3-4H2,1-2H3,(H2-,10,11,12,13)/p+1/t7-/m0/s1
InChIKeyCWTUZTBGSPRVPZ-ZETCQYMHSA-O
XLogP0.99
TPSA80.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium?
The IUPAC name of [(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium (CID 118584474) is [(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium.
What is the SMILES notation for [(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium?
The canonical SMILES for [(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium is CC(C)C[C@H](C=[N+](O)O)CC(=O)O.
What is the InChIKey of [(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium?
The InChIKey is CWTUZTBGSPRVPZ-ZETCQYMHSA-O. The full InChI is InChI=1S/C8H15NO4/c1-6(2)3-7(4-8(10)11)5-9(12)13/h5-7H,3-4H2,1-2H3,(H2-,10,11,12,13)/p+1/t7-/m0/s1.
What are the key properties of [(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium?
[(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium has a molecular weight of 190.22 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(carboxymethyl)-4-methylpentylidene]-dihydroxyazanium is sourced from PubChem (CID 118584474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).