methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate

C9H20N2O4S — CID 62664428

IUPACmethyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NCCNC(C)C
InChIInChI=1S/C9H20N2O4S/c1-7(2)10-5-6-11-16(13,14)8(3)9(12)15-4/h7-8,10-11H,5-6H2,1-4H3
InChIKeyIUWUESMLRJKYSW-UHFFFAOYSA-N
MW252.34 g/mol
LogP-0.53
Rot. Bonds7

About methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate

methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate (PubChem CID 62664428) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate
PubChem CID62664428
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NCCNC(C)C
InChIInChI=1S/C9H20N2O4S/c1-7(2)10-5-6-11-16(13,14)8(3)9(12)15-4/h7-8,10-11H,5-6H2,1-4H3
InChIKeyIUWUESMLRJKYSW-UHFFFAOYSA-N
XLogP-0.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(propan-2-ylamino)propylsulfamoyl]propanoate
CID 54951523
methyl 2-(2-sulfamoylethylsulfamoyl)propanoate
CID 61459354
methyl 2-[(1-aminocyclobutyl)methylsulfamoyl]propanoate
CID 103352907
methyl 2-(methylsulfamoyl)propanoate
CID 61458435
3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427426
methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate
CID 62666912
methyl 2-[2-(2-aminophenoxy)ethylsulfamoyl]propanoate
CID 61458712
methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylsulfamoyl]propanoate
CID 103969014
methyl 2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]propanoate
CID 55138401
methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]propanoate
CID 115455438
3-[[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]methyl]pentanoic acid
CID 81065444
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate
CID 114163451

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate?
The IUPAC name of methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate (CID 62664428) is methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate?
The canonical SMILES for methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)NCCNC(C)C.
What is the InChIKey of methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate?
The InChIKey is IUWUESMLRJKYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-7(2)10-5-6-11-16(13,14)8(3)9(12)15-4/h7-8,10-11H,5-6H2,1-4H3.
What are the key properties of methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate?
methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate has a molecular weight of 252.34 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate is sourced from PubChem (CID 62664428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).