(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid

C19H18INO5 — CID 23807866

IUPAC(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
SMILESC[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C19H18INO5/c1-12(7-10-17(23)24)18(15-11-13(20)8-9-16(15)22)26-19(25)21-14-5-3-2-4-6-14/h2-12,18,22H,1H3,(H,21,25)(H,23,24)/b10-7+/t12-,18+/m1/s1
InChIKeyPOYZLVHKRMVUID-ZNYFKNOGSA-N
MW467.26 g/mol
LogP4.56
Rot. Bonds6

About (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid

(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid (PubChem CID 23807866) has the molecular formula C19H18INO5 and a molecular weight of 467.26 g/mol. Its IUPAC name is (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
PubChem CID23807866
Molecular FormulaC19H18INO5
Molecular Weight467.26 g/mol
Exact Mass467.02
IUPAC Name(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
SMILESC[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C19H18INO5/c1-12(7-10-17(23)24)18(15-11-13(20)8-9-16(15)22)26-19(25)21-14-5-3-2-4-6-14/h2-12,18,22H,1H3,(H,21,25)(H,23,24)/b10-7+/t12-,18+/m1/s1
InChIKeyPOYZLVHKRMVUID-ZNYFKNOGSA-N
XLogP4.56
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 54.56
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-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23807868
[(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,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,1R,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23778902
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid
CID 23948500
(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23892469
[(E,1R,2S)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23864820
(E,6S,7R)-7-(2-hydroxy-5-iodophenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23976626

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid?
The IUPAC name of (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid (CID 23807866) is (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid.
What is the SMILES notation for (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid?
The canonical SMILES for (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid is C[C@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O.
What is the InChIKey of (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid?
The InChIKey is POYZLVHKRMVUID-ZNYFKNOGSA-N. The full InChI is InChI=1S/C19H18INO5/c1-12(7-10-17(23)24)18(15-11-13(20)8-9-16(15)22)26-19(25)21-14-5-3-2-4-6-14/h2-12,18,22H,1H3,(H,21,25)(H,23,24)/b10-7+/t12-,18+/m1/s1.
What are the key properties of (E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid?
(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid has a molecular weight of 467.26 g/mol, XLogP of 4.56, 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-(phenylcarbamoyloxy)pent-2-enoic acid is sourced from PubChem (CID 23807866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).