methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate

C7H14INO4S — CID 103493657

IUPACmethyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate
SMILESCOC(=O)C(I)CNS(=O)(=O)C(C)C
InChIInChI=1S/C7H14INO4S/c1-5(2)14(11,12)9-4-6(8)7(10)13-3/h5-6,9H,4H2,1-3H3
InChIKeyMRKYYBAFPVUMFZ-UHFFFAOYSA-N
MW335.16 g/mol
LogP0.29
Rot. Bonds5

About methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate

methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate (PubChem CID 103493657) has the molecular formula C7H14INO4S and a molecular weight of 335.16 g/mol. Its IUPAC name is methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate
PubChem CID103493657
Molecular FormulaC7H14INO4S
Molecular Weight335.16 g/mol
Exact Mass334.97
IUPAC Namemethyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate
SMILESCOC(=O)C(I)CNS(=O)(=O)C(C)C
InChIInChI=1S/C7H14INO4S/c1-5(2)14(11,12)9-4-6(8)7(10)13-3/h5-6,9H,4H2,1-3H3
InChIKeyMRKYYBAFPVUMFZ-UHFFFAOYSA-N
XLogP0.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate
CID 103493669
methyl 3-(ethoxycarbonylsulfamoylamino)-2-iodopropanoate
CID 103493615
methyl 3-(cyclopentylsulfonylamino)-2-iodopropanoate
CID 103493575
methyl 3-(2,3-dimethylbutanoylamino)-2-iodopropanoate
CID 103493307
methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate
CID 62666912
3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid
CID 81066190
N-(2-ethylbutyl)propane-2-sulfonamide
CID 115613314
methyl 3-methyl-2-(propan-2-ylsulfonylamino)pentanoate
CID 64585319
N-propan-2-yl-2-(propan-2-ylsulfonylamino)acetamide
CID 47371491
methyl 2-amino-3-(sulfamoylamino)propanoate
CID 117275888
methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate
CID 63821804
N-(2-hydroxy-4-methylpentyl)propane-2-sulfonamide
CID 103834354

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate?
The IUPAC name of methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate (CID 103493657) is methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate?
The canonical SMILES for methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate is COC(=O)C(I)CNS(=O)(=O)C(C)C.
What is the InChIKey of methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate?
The InChIKey is MRKYYBAFPVUMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14INO4S/c1-5(2)14(11,12)9-4-6(8)7(10)13-3/h5-6,9H,4H2,1-3H3.
What are the key properties of methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate?
methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate has a molecular weight of 335.16 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-3-(propan-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 103493657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).