methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate

C17H22INO4 — CID 11070039

IUPACmethyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(CCc1ccccc1I)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22INO4/c1-12(15(20)22-5)19(16(21)23-17(2,3)4)11-10-13-8-6-7-9-14(13)18/h6-9H,1,10-11H2,2-5H3
InChIKeyNXGZXKRMDWTDPH-UHFFFAOYSA-N
MW431.27 g/mol
LogP3.76
Rot. Bonds5

About methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate

methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate (PubChem CID 11070039) has the molecular formula C17H22INO4 and a molecular weight of 431.27 g/mol. Its IUPAC name is methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
PubChem CID11070039
Molecular FormulaC17H22INO4
Molecular Weight431.27 g/mol
Exact Mass431.06
IUPAC Namemethyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(CCc1ccccc1I)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22INO4/c1-12(15(20)22-5)19(16(21)23-17(2,3)4)11-10-13-8-6-7-9-14(13)18/h6-9H,1,10-11H2,2-5H3
InChIKeyNXGZXKRMDWTDPH-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]prop-2-enoate
CID 10728810
methyl 3-(2-iodophenyl)-2-oxopropanoate
CID 18370904
tert-butyl N-(2-iodophenyl)-N-propylcarbamate
CID 165178423
2,2,2-trifluoro-N-[2-(2-iodophenyl)ethyl]-N-methylacetamide
CID 102470809
methyl 2-[acetyl(benzyl)amino]prop-2-enoate
CID 11776154
2-(2-iodophenyl)ethyl 2-methylprop-2-enoate;hydroiodide
CID 172855401
tert-butyl N-(2-aminoethyl)-N-[(2-methylphenyl)carbamoyl]carbamate
CID 108894237
tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate
CID 171397270
(2R)-5-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpentanoic acid
CID 70063587
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54759073
tert-butyl N-benzyl-N-(1-phenylethenyl)carbamate
CID 15514558
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
The IUPAC name of methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate (CID 11070039) is methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate is C=C(C(=O)OC)N(CCc1ccccc1I)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
The InChIKey is NXGZXKRMDWTDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INO4/c1-12(15(20)22-5)19(16(21)23-17(2,3)4)11-10-13-8-6-7-9-14(13)18/h6-9H,1,10-11H2,2-5H3.
What are the key properties of methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate has a molecular weight of 431.27 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-iodophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate is sourced from PubChem (CID 11070039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).