2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid

C6H13NO2S2 — CID 130442227

IUPAC2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid
SMILESCSSC(C)(C)C(N)C(=O)O
InChIInChI=1S/C6H13NO2S2/c1-6(2,11-10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)
InChIKeyDTQJGBFWKGLNTB-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.19
Rot. Bonds4

About 2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid

2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid (PubChem CID 130442227) has the molecular formula C6H13NO2S2 and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid
PubChem CID130442227
Molecular FormulaC6H13NO2S2
Molecular Weight195.31 g/mol
Exact Mass195.04
IUPAC Name2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid
SMILESCSSC(C)(C)C(N)C(=O)O
InChIInChI=1S/C6H13NO2S2/c1-6(2,11-10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)
InChIKeyDTQJGBFWKGLNTB-UHFFFAOYSA-N
XLogP1.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]-3-methylbutanoic acid
CID 98005352
(2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid
CID 106443509
(2S)-2-amino-3,3-dihydroxybutanoic acid
CID 144692818
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
CID 106442264
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
CID 13127849
(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
CID 106443558
(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
CID 106443087
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid?
The IUPAC name of 2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid (CID 130442227) is 2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid?
The canonical SMILES for 2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid is CSSC(C)(C)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid?
The InChIKey is DTQJGBFWKGLNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S2/c1-6(2,11-10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9).
What are the key properties of 2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid?
2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid has a molecular weight of 195.31 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid is sourced from PubChem (CID 130442227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).