3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid

C8H16N2O3S2 — CID 89118270

IUPAC3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid
SMILESCNC(C(=O)O)C(C)(C)SSCCN=O
InChIInChI=1S/C8H16N2O3S2/c1-8(2,6(9-3)7(11)12)15-14-5-4-10-13/h6,9H,4-5H2,1-3H3,(H,11,12)
InChIKeyKQQVMXFVDPZRMI-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.59
Rot. Bonds8

About 3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid

3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid (PubChem CID 89118270) has the molecular formula C8H16N2O3S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid
PubChem CID89118270
Molecular FormulaC8H16N2O3S2
Molecular Weight252.36 g/mol
Exact Mass252.06
IUPAC Name3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid
SMILESCNC(C(=O)O)C(C)(C)SSCCN=O
InChIInChI=1S/C8H16N2O3S2/c1-8(2,6(9-3)7(11)12)15-14-5-4-10-13/h6,9H,4-5H2,1-3H3,(H,11,12)
InChIKeyKQQVMXFVDPZRMI-UHFFFAOYSA-N
XLogP1.59
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid?
The IUPAC name of 3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid (CID 89118270) is 3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid is CNC(C(=O)O)C(C)(C)SSCCN=O.
What is the InChIKey of 3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid?
The InChIKey is KQQVMXFVDPZRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S2/c1-8(2,6(9-3)7(11)12)15-14-5-4-10-13/h6,9H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid?
3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid has a molecular weight of 252.36 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(methylamino)-3-(2-nitrosoethyldisulfanyl)butanoic acid is sourced from PubChem (CID 89118270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).