[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate

C20H22INO4 — CID 95795789

IUPAC[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate
SMILESC[C@H](CCc1ccccc1)NC(=O)COC(=O)COc1ccc(I)cc1
InChIInChI=1S/C20H22INO4/c1-15(7-8-16-5-3-2-4-6-16)22-19(23)13-26-20(24)14-25-18-11-9-17(21)10-12-18/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyWKDXYHRWONJTIU-OAHLLOKOSA-N
MW467.30 g/mol
LogP3.35
Rot. Bonds9

About [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate (PubChem CID 95795789) has the molecular formula C20H22INO4 and a molecular weight of 467.30 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate
PubChem CID95795789
Molecular FormulaC20H22INO4
Molecular Weight467.30 g/mol
Exact Mass467.06
IUPAC Name[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate
SMILESC[C@H](CCc1ccccc1)NC(=O)COC(=O)COc1ccc(I)cc1
InChIInChI=1S/C20H22INO4/c1-15(7-8-16-5-3-2-4-6-16)22-19(23)13-26-20(24)14-25-18-11-9-17(21)10-12-18/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyWKDXYHRWONJTIU-OAHLLOKOSA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-methylphenoxy)acetate
CID 95795801
2-(4-bromophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 16552551
2-(4-cyanophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 3593728
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-(4-acetylphenoxy)butanoate
CID 7196448
2-[(2-phenoxyacetyl)amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2128560
2-(4-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2632338
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7273902
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 42962919
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-phenylbutan-2-yl)butanamide
CID 55944631
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
2-(2,3-dihydro-1H-inden-5-yloxy)-N-(4-phenylbutan-2-yl)acetamide
CID 16552545

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate?
The IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate (CID 95795789) is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate?
The canonical SMILES for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate is C[C@H](CCc1ccccc1)NC(=O)COC(=O)COc1ccc(I)cc1.
What is the InChIKey of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate?
The InChIKey is WKDXYHRWONJTIU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22INO4/c1-15(7-8-16-5-3-2-4-6-16)22-19(23)13-26-20(24)14-25-18-11-9-17(21)10-12-18/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate?
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate has a molecular weight of 467.30 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-iodophenoxy)acetate is sourced from PubChem (CID 95795789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).