tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate

C22H24IN3O5 — CID 102352611

IUPACtert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(I)c2)cc1
InChIInChI=1S/C22H24IN3O5/c1-21(2,3)31-20(28)26-15-7-9-17(10-8-15)30-13-22(4,29)19(27)25-16-6-5-14(12-24)18(23)11-16/h5-11,29H,13H2,1-4H3,(H,25,27)(H,26,28)/t22-/m0/s1
InChIKeyUXLJNEWXRWFRRV-QFIPXVFZSA-N
MW537.35 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate

tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate (PubChem CID 102352611) has the molecular formula C22H24IN3O5 and a molecular weight of 537.35 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate
PubChem CID102352611
Molecular FormulaC22H24IN3O5
Molecular Weight537.35 g/mol
Exact Mass537.08
IUPAC Nametert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(I)c2)cc1
InChIInChI=1S/C22H24IN3O5/c1-21(2,3)31-20(28)26-15-7-9-17(10-8-15)30-13-22(4,29)19(27)25-16-6-5-14(12-24)18(23)11-16/h5-11,29H,13H2,1-4H3,(H,25,27)(H,26,28)/t22-/m0/s1
InChIKeyUXLJNEWXRWFRRV-QFIPXVFZSA-N
XLogP4.28
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.35
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetamidophenoxy)-N-(4-cyano-3-iodophenyl)-2-hydroxy-2-methylpropanamide
CID 143036854
(2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide
CID 11786138
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
(2S)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide
CID 58592438
(2S)-N-(4-cyanophenyl)-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
CID 142885777
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 161391813
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876
(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 58594527
(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methylpropanamide
CID 58619244
3-[3,5-bis(trifluoromethyl)phenoxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate (CID 102352611) is tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(I)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate?
The InChIKey is UXLJNEWXRWFRRV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24IN3O5/c1-21(2,3)31-20(28)26-15-7-9-17(10-8-15)30-13-22(4,29)19(27)25-16-6-5-14(12-24)18(23)11-16/h5-11,29H,13H2,1-4H3,(H,25,27)(H,26,28)/t22-/m0/s1.
What are the key properties of tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate?
tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate has a molecular weight of 537.35 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2S)-3-(4-cyano-3-iodoanilino)-2-hydroxy-2-methyl-3-oxopropoxy]phenyl]carbamate is sourced from PubChem (CID 102352611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).