methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate

C7H13IN2O6S — CID 103493615

IUPACmethyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate
SMILESCCOC(=O)NS(=O)(=O)NCC(I)C(=O)OC
InChIInChI=1S/C7H13IN2O6S/c1-3-16-7(12)10-17(13,14)9-4-5(8)6(11)15-2/h5,9H,3-4H2,1-2H3,(H,10,12)
InChIKeyHDJYPXYDIRERAC-UHFFFAOYSA-N
MW380.16 g/mol
LogP-0.46
Rot. Bonds6

About methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate

methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate (PubChem CID 103493615) has the molecular formula C7H13IN2O6S and a molecular weight of 380.16 g/mol. Its IUPAC name is methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate
PubChem CID103493615
Molecular FormulaC7H13IN2O6S
Molecular Weight380.16 g/mol
Exact Mass379.95
IUPAC Namemethyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate
SMILESCCOC(=O)NS(=O)(=O)NCC(I)C(=O)OC
InChIInChI=1S/C7H13IN2O6S/c1-3-16-7(12)10-17(13,14)9-4-5(8)6(11)15-2/h5,9H,3-4H2,1-2H3,(H,10,12)
InChIKeyHDJYPXYDIRERAC-UHFFFAOYSA-N
XLogP-0.46
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(4-amino-2-methylbutyl)sulfamoyl]carbamate
CID 114467054
ethyl N-[[2-methyl-3-(methylamino)propyl]sulfamoyl]carbamate
CID 114465211
ethyl N-[(2-amino-3-ethylpentyl)sulfamoyl]carbamate
CID 106286779
ethyl N-(propylsulfamoyl)carbamate
CID 114463072
ethyl N-[(2-chloro-4-methylpentyl)sulfamoyl]carbamate
CID 107158297
ethyl N-(2-chloroethylsulfamoyl)carbamate
CID 114464062
methyl 2-(ethoxycarbonylsulfamoylamino)-4-methylpentanoate
CID 114465372
ethyl N-[(2-hydroxy-2-phenylethyl)sulfamoyl]carbamate
CID 114464098
methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate
CID 103493657
methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate
CID 103493669
ethyl N-(3-aminopentylsulfamoyl)carbamate
CID 114467103
methyl N-(2-aminopropylsulfamoyl)carbamate
CID 114464784

Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate?
The IUPAC name of methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate (CID 103493615) is methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate.
What is the SMILES notation for methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate?
The canonical SMILES for methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate is CCOC(=O)NS(=O)(=O)NCC(I)C(=O)OC.
What is the InChIKey of methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate?
The InChIKey is HDJYPXYDIRERAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IN2O6S/c1-3-16-7(12)10-17(13,14)9-4-5(8)6(11)15-2/h5,9H,3-4H2,1-2H3,(H,10,12).
What are the key properties of methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate?
methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate has a molecular weight of 380.16 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate is sourced from PubChem (CID 103493615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).