[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate

C17H16INO3 — CID 2509775

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccccc1I)c1ccccc1
InChIInChI=1S/C17H16INO3/c1-12(13-7-3-2-4-8-13)19-16(20)11-22-17(21)14-9-5-6-10-15(14)18/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyHWKMODAHOPEXSF-GFCCVEGCSA-N
MW409.22 g/mol
LogP3.33
Rot. Bonds5

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate (PubChem CID 2509775) has the molecular formula C17H16INO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate
PubChem CID2509775
Molecular FormulaC17H16INO3
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccccc1I)c1ccccc1
InChIInChI=1S/C17H16INO3/c1-12(13-7-3-2-4-8-13)19-16(20)11-22-17(21)14-9-5-6-10-15(14)18/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyHWKMODAHOPEXSF-GFCCVEGCSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate 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

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(methylamino)benzoate
CID 2542963
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-chlorobenzoyl)benzoate
CID 2630638
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1H-pyrrole-2-carboxylate
CID 8544696
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 95181216
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-hydroxy-4-methylbenzoate
CID 2611794
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(butylamino)benzoate
CID 2613872
2-O-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506418
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228707
2-[2-oxo-2-(1-phenylethylamino)ethoxy]-N-(1-phenylethyl)acetamide
CID 85140182
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate
CID 7783953
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2,4-dimethoxybenzoate
CID 2505113

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate (CID 2509775) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate is C[C@@H](NC(=O)COC(=O)c1ccccc1I)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate?
The InChIKey is HWKMODAHOPEXSF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16INO3/c1-12(13-7-3-2-4-8-13)19-16(20)11-22-17(21)14-9-5-6-10-15(14)18/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate has a molecular weight of 409.22 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-iodobenzoate is sourced from PubChem (CID 2509775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).