methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate

C8H16N2O4S2 — CID 62666912

IUPACmethyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NCC(C)C(N)=S
InChIInChI=1S/C8H16N2O4S2/c1-5(7(9)15)4-10-16(12,13)6(2)8(11)14-3/h5-6,10H,4H2,1-3H3,(H2,9,15)
InChIKeyPPBOXNNTTDCZRQ-UHFFFAOYSA-N
MW268.36 g/mol
LogP-0.61
Rot. Bonds6

About methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate

methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate (PubChem CID 62666912) has the molecular formula C8H16N2O4S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate
PubChem CID62666912
Molecular FormulaC8H16N2O4S2
Molecular Weight268.36 g/mol
Exact Mass268.06
IUPAC Namemethyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NCC(C)C(N)=S
InChIInChI=1S/C8H16N2O4S2/c1-5(7(9)15)4-10-16(12,13)6(2)8(11)14-3/h5-6,10H,4H2,1-3H3,(H2,9,15)
InChIKeyPPBOXNNTTDCZRQ-UHFFFAOYSA-N
XLogP-0.61
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-0.61
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

3-[[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]methyl]pentanoic acid
CID 81065444
(3-amino-2-methyl-3-sulfanylidenepropyl)urea
CID 62666520
methyl 2-(2-sulfamoylethylsulfamoyl)propanoate
CID 61459354
methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate
CID 62664428
methyl 2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]propanoate
CID 55138401
methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate
CID 103493657
methyl 2-[(1-aminocyclobutyl)methylsulfamoyl]propanoate
CID 103352907
methyl 2-(methylsulfamoyl)propanoate
CID 61458435
methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate
CID 61458401
methyl 2-[3-(propan-2-ylamino)propylsulfamoyl]propanoate
CID 54951523
3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427426
methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]propanoate
CID 115455438

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate?
The IUPAC name of methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate (CID 62666912) is methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)NCC(C)C(N)=S.
What is the InChIKey of methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate?
The InChIKey is PPBOXNNTTDCZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S2/c1-5(7(9)15)4-10-16(12,13)6(2)8(11)14-3/h5-6,10H,4H2,1-3H3,(H2,9,15).
What are the key properties of methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate?
methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate has a molecular weight of 268.36 g/mol, XLogP of -0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate is sourced from PubChem (CID 62666912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).