(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid

C20H20INO5 — CID 23807868

IUPAC(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid
SMILESCc1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@H](C)/C=C/C(=O)O)cc1
InChIInChI=1S/C20H20INO5/c1-12-3-7-15(8-4-12)22-20(26)27-19(13(2)5-10-18(24)25)16-11-14(21)6-9-17(16)23/h3-11,13,19,23H,1-2H3,(H,22,26)(H,24,25)/b10-5+/t13-,19+/m1/s1
InChIKeyKMCQIYWITRJFAS-SYEASQGXSA-N
MW481.29 g/mol
LogP4.87
Rot. Bonds6

About (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid

(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid (PubChem CID 23807868) has the molecular formula C20H20INO5 and a molecular weight of 481.29 g/mol. Its IUPAC name is (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid
PubChem CID23807868
Molecular FormulaC20H20INO5
Molecular Weight481.29 g/mol
Exact Mass481.04
IUPAC Name(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid
SMILESCc1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@H](C)/C=C/C(=O)O)cc1
InChIInChI=1S/C20H20INO5/c1-12-3-7-15(8-4-12)22-20(26)27-19(13(2)5-10-18(24)25)16-11-14(21)6-9-17(16)23/h3-11,13,19,23H,1-2H3,(H,22,26)(H,24,25)/b10-5+/t13-,19+/m1/s1
InChIKeyKMCQIYWITRJFAS-SYEASQGXSA-N
XLogP4.87
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23807866
[(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23749800
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23749803
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23778876
[(E,1S,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23948489
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid
CID 23948500
(E,6S,7R)-7-(2-hydroxy-5-iodophenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23976626
[(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778873
[(E,1R,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23778902
[(E,1S,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807875
[(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23864820
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid
CID 23976502

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid?
The IUPAC name of (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid (CID 23807868) is (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid.
What is the SMILES notation for (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid?
The canonical SMILES for (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid is Cc1ccc(NC(=O)O[C@H](c2cc(I)ccc2O)[C@H](C)/C=C/C(=O)O)cc1.
What is the InChIKey of (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid?
The InChIKey is KMCQIYWITRJFAS-SYEASQGXSA-N. The full InChI is InChI=1S/C20H20INO5/c1-12-3-7-15(8-4-12)22-20(26)27-19(13(2)5-10-18(24)25)16-11-14(21)6-9-17(16)23/h3-11,13,19,23H,1-2H3,(H,22,26)(H,24,25)/b10-5+/t13-,19+/m1/s1.
What are the key properties of (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid?
(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid has a molecular weight of 481.29 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid is sourced from PubChem (CID 23807868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).