methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate

C10H20N2O4S2 — CID 54952425

IUPACmethyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate
SMILESCCC(C)(NS(=O)(=O)CCCC(=O)OC)C(N)=S
InChIInChI=1S/C10H20N2O4S2/c1-4-10(2,9(11)17)12-18(14,15)7-5-6-8(13)16-3/h12H,4-7H2,1-3H3,(H2,11,17)
InChIKeyNAQACGIWWWYMST-UHFFFAOYSA-N
MW296.41 g/mol
LogP0.31
Rot. Bonds8

About methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate

methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate (PubChem CID 54952425) has the molecular formula C10H20N2O4S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate
PubChem CID54952425
Molecular FormulaC10H20N2O4S2
Molecular Weight296.41 g/mol
Exact Mass296.09
IUPAC Namemethyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate
SMILESCCC(C)(NS(=O)(=O)CCCC(=O)OC)C(N)=S
InChIInChI=1S/C10H20N2O4S2/c1-4-10(2,9(11)17)12-18(14,15)7-5-6-8(13)16-3/h12H,4-7H2,1-3H3,(H2,11,17)
InChIKeyNAQACGIWWWYMST-UHFFFAOYSA-N
XLogP0.31
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butylsulfonylamino)-2-methylbutanethioamide
CID 61124679
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]butanoate
CID 115303566
methyl 4-(2-cyclopropylpropan-2-ylsulfamoyl)butanoate
CID 103697727
ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate
CID 54951322
methyl 4-[(1-amino-1-oxopropan-2-yl)sulfamoyl]butanoate
CID 61460199
2-(2-methoxyethylsulfamoylamino)-2-methylbutanethioamide
CID 114815221
methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
methyl 4-[(3-amino-3-sulfanylidenepropyl)-ethylsulfamoyl]butanoate
CID 54992633
methyl 3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]propanoate
CID 106169758
methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate
CID 62957123
methyl 4-(1-aminopentan-2-ylsulfamoyl)butanoate
CID 65192511
(2R)-4-amino-2-[(4-methoxy-4-oxobutyl)sulfonylamino]-4-oxobutanoic acid
CID 104935127

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate (CID 54952425) is methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate is CCC(C)(NS(=O)(=O)CCCC(=O)OC)C(N)=S.
What is the InChIKey of methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate?
The InChIKey is NAQACGIWWWYMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S2/c1-4-10(2,9(11)17)12-18(14,15)7-5-6-8(13)16-3/h12H,4-7H2,1-3H3,(H2,11,17).
What are the key properties of methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate?
methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate has a molecular weight of 296.41 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate is sourced from PubChem (CID 54952425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).