ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H24INO5 — CID 174187759

IUPACethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(O)c(I)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24INO5/c1-6-23-14(21)17(5,19-15(22)24-16(2,3)4)10-11-7-8-13(20)12(18)9-11/h7-9,20H,6,10H2,1-5H3,(H,19,22)
InChIKeyZQMAOWRXVNGQBA-UHFFFAOYSA-N
MW449.29 g/mol
LogP3.39
Rot. Bonds5

About ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 174187759) has the molecular formula C17H24INO5 and a molecular weight of 449.29 g/mol. Its IUPAC name is ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID174187759
Molecular FormulaC17H24INO5
Molecular Weight449.29 g/mol
Exact Mass449.07
IUPAC Nameethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(O)c(I)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24INO5/c1-6-23-14(21)17(5,19-15(22)24-16(2,3)4)10-11-7-8-13(20)12(18)9-11/h7-9,20H,6,10H2,1-5H3,(H,19,22)
InChIKeyZQMAOWRXVNGQBA-UHFFFAOYSA-N
XLogP3.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate
CID 22814831
diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 67189170
3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 71345430
methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 135347745
ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate
CID 143521762
3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate
CID 143521779
3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 171703053
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12048084
ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146286748

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 174187759) is ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(C)(Cc1ccc(O)c(I)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZQMAOWRXVNGQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24INO5/c1-6-23-14(21)17(5,19-15(22)24-16(2,3)4)10-11-7-8-13(20)12(18)9-11/h7-9,20H,6,10H2,1-5H3,(H,19,22).
What are the key properties of ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 449.29 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 174187759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).