diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C19H26INO6 — CID 67189170

IUPACdiethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(Cc1cccc(I)c1)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H26INO6/c1-6-25-15(22)19(16(23)26-7-2,21-17(24)27-18(3,4)5)12-13-9-8-10-14(20)11-13/h8-11H,6-7,12H2,1-5H3,(H,21,24)
InChIKeyYIYXGBXGVRDUNR-UHFFFAOYSA-N
MW491.32 g/mol
LogP3.22
Rot. Bonds7

About diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 67189170) has the molecular formula C19H26INO6 and a molecular weight of 491.32 g/mol. Its IUPAC name is diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
PubChem CID67189170
Molecular FormulaC19H26INO6
Molecular Weight491.32 g/mol
Exact Mass491.08
IUPAC Namediethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(Cc1cccc(I)c1)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H26INO6/c1-6-25-15(22)19(16(23)26-7-2,21-17(24)27-18(3,4)5)12-13-9-8-10-14(20)11-13/h8-11H,6-7,12H2,1-5H3,(H,21,24)
InChIKeyYIYXGBXGVRDUNR-UHFFFAOYSA-N
XLogP3.22
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174187759
3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 71345430
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate
CID 84730313
tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate
CID 58408747
diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 46202880
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 86661710
diethyl 2-[(6-methoxy-1H-indol-3-yl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102154801
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate
CID 99909259

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The IUPAC name of diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 67189170) is diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The canonical SMILES for diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(Cc1cccc(I)c1)(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The InChIKey is YIYXGBXGVRDUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26INO6/c1-6-25-15(22)19(16(23)26-7-2,21-17(24)27-18(3,4)5)12-13-9-8-10-14(20)11-13/h8-11H,6-7,12H2,1-5H3,(H,21,24).
What are the key properties of diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 491.32 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 67189170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).