3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid

C8H14N2O4S — CID 5057842

IUPAC3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid
SMILESCCC(=O)NC(C(=O)O)C(C)(C)SN=O
InChIInChI=1S/C8H14N2O4S/c1-4-5(11)9-6(7(12)13)8(2,3)15-10-14/h6H,4H2,1-3H3,(H,9,11)(H,12,13)
InChIKeyXRIWLEWQNCECEP-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.16
Rot. Bonds6

About 3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid

3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid (PubChem CID 5057842) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid
PubChem CID5057842
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid
SMILESCCC(=O)NC(C(=O)O)C(C)(C)SN=O
InChIInChI=1S/C8H14N2O4S/c1-4-5(11)9-6(7(12)13)8(2,3)15-10-14/h6H,4H2,1-3H3,(H,9,11)(H,12,13)
InChIKeyXRIWLEWQNCECEP-UHFFFAOYSA-N
XLogP1.16
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid?
The IUPAC name of 3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid (CID 5057842) is 3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid is CCC(=O)NC(C(=O)O)C(C)(C)SN=O.
What is the InChIKey of 3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid?
The InChIKey is XRIWLEWQNCECEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-4-5(11)9-6(7(12)13)8(2,3)15-10-14/h6H,4H2,1-3H3,(H,9,11)(H,12,13).
What are the key properties of 3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid?
3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid has a molecular weight of 234.28 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-nitrososulfanyl-2-(propanoylamino)butanoic acid is sourced from PubChem (CID 5057842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).