diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate

C10H18INO6S — CID 87526732

IUPACdiethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate
SMILESCCOC(=O)C(N)(C(=O)OCC)S(=O)(=O)CCCI
InChIInChI=1S/C10H18INO6S/c1-3-17-8(13)10(12,9(14)18-4-2)19(15,16)7-5-6-11/h3-7,12H2,1-2H3
InChIKeyLWGHGILMTRUQEE-UHFFFAOYSA-N
MW407.23 g/mol
LogP0.01
Rot. Bonds8

About diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate

diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate (PubChem CID 87526732) has the molecular formula C10H18INO6S and a molecular weight of 407.23 g/mol. Its IUPAC name is diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate
PubChem CID87526732
Molecular FormulaC10H18INO6S
Molecular Weight407.23 g/mol
Exact Mass406.99
IUPAC Namediethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate
SMILESCCOC(=O)C(N)(C(=O)OCC)S(=O)(=O)CCCI
InChIInChI=1S/C10H18INO6S/c1-3-17-8(13)10(12,9(14)18-4-2)19(15,16)7-5-6-11/h3-7,12H2,1-2H3
InChIKeyLWGHGILMTRUQEE-UHFFFAOYSA-N
XLogP0.01
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.23
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfonyl-3-iodopropane
CID 65096893
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2-(1-aminoethyl)-2-ethylhexanoate;sulfuric acid
CID 174595466
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 6-iodohexanoate
CID 10880140
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260
ethyl 5-amino-2-bromo-2-methylpentanoate
CID 155676836
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
CID 45082477
ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate
CID 88862917
ethyl 6-iodo-2-methyl-2-phenylhexanoate
CID 142212090

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate?
The IUPAC name of diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate (CID 87526732) is diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate.
What is the SMILES notation for diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate?
The canonical SMILES for diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate is CCOC(=O)C(N)(C(=O)OCC)S(=O)(=O)CCCI.
What is the InChIKey of diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate?
The InChIKey is LWGHGILMTRUQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18INO6S/c1-3-17-8(13)10(12,9(14)18-4-2)19(15,16)7-5-6-11/h3-7,12H2,1-2H3.
What are the key properties of diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate?
diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate has a molecular weight of 407.23 g/mol, XLogP of 0.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-(3-iodopropylsulfonyl)propanedioate is sourced from PubChem (CID 87526732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).