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'}

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Related Compounds

3-methyl-2-(methylamino)-3-methylsulfanylbutanoic acid;vanadium
CID 160694927
3,3-dimethyl-2-(methylamino)butanoic acid;ethane
CID 143824756
(3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one
CID 149056505
5-amino-3,3,5-trimethyl-2-(methylamino)hexanoic acid
CID 144799447
(2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid
CID 163431021
(2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid
CID 122630060
(2R)-2-[3-[2-(3,3-dimethylbutoxy)ethoxy]propanoylamino]-3-(3,3-dimethylbutyldisulfanyl)-3-methylbutanoic acid
CID 169051647
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
CID 100944737
5,5-difluoro-4,4-dimethyl-2-(methylamino)pentanoic acid
CID 162605388
(2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid
CID 122677561
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]-3-methylbutanoic acid
CID 98005352

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).