(E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid

C21H22INO5S — CID 23920696

IUPAC(E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
SMILESCSc1ccc(NC(=O)O[C@@H](c2cc(I)ccc2O)C(C)(C)/C=C/C(=O)O)cc1
InChIInChI=1S/C21H22INO5S/c1-21(2,11-10-18(25)26)19(16-12-13(22)4-9-17(16)24)28-20(27)23-14-5-7-15(29-3)8-6-14/h4-12,19,24H,1-3H3,(H,23,27)(H,25,26)/b11-10+/t19-/m0/s1
InChIKeyVQUSFWXCNJSZNZ-VYENPZKTSA-N
MW527.38 g/mol
LogP5.68
Rot. Bonds7

About (E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid

(E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid (PubChem CID 23920696) has the molecular formula C21H22INO5S and a molecular weight of 527.38 g/mol. Its IUPAC name is (E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
PubChem CID23920696
Molecular FormulaC21H22INO5S
Molecular Weight527.38 g/mol
Exact Mass527.03
IUPAC Name(E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
SMILESCSc1ccc(NC(=O)O[C@@H](c2cc(I)ccc2O)C(C)(C)/C=C/C(=O)O)cc1
InChIInChI=1S/C21H22INO5S/c1-21(2,11-10-18(25)26)19(16-12-13(22)4-9-17(16)24)28-20(27)23-14-5-7-15(29-3)8-6-14/h4-12,19,24H,1-3H3,(H,23,27)(H,25,26)/b11-10+/t19-/m0/s1
InChIKeyVQUSFWXCNJSZNZ-VYENPZKTSA-N
XLogP5.68
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.38
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid with MolForge

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Related Compounds

(E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23836490
(E,6S,7R)-7-(2-hydroxy-5-iodophenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23976626
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23749803
[(E,1R,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807881
[(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778873
[(E,1S,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807875
(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23807866
(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23807868
[(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate
CID 23948476
[(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836558
(E,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid
CID 23976430
(E,4R,5R)-5-(3-fluoro-4-hydroxyphenyl)-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23836618

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid?
The IUPAC name of (E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid (CID 23920696) is (E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid.
What is the SMILES notation for (E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid?
The canonical SMILES for (E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid is CSc1ccc(NC(=O)O[C@@H](c2cc(I)ccc2O)C(C)(C)/C=C/C(=O)O)cc1.
What is the InChIKey of (E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid?
The InChIKey is VQUSFWXCNJSZNZ-VYENPZKTSA-N. The full InChI is InChI=1S/C21H22INO5S/c1-21(2,11-10-18(25)26)19(16-12-13(22)4-9-17(16)24)28-20(27)23-14-5-7-15(29-3)8-6-14/h4-12,19,24H,1-3H3,(H,23,27)(H,25,26)/b11-10+/t19-/m0/s1.
What are the key properties of (E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid?
(E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid has a molecular weight of 527.38 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid is sourced from PubChem (CID 23920696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).