(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid

C19H17Br2NO5 — CID 23892469

IUPAC(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
SMILESC[C@@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccccc1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C19H17Br2NO5/c1-11(7-8-16(23)24)18(14-9-12(20)10-15(21)17(14)25)27-19(26)22-13-5-3-2-4-6-13/h2-11,18,25H,1H3,(H,22,26)(H,23,24)/b8-7+/t11-,18-/m0/s1
InChIKeyGRDFPTPZYZSTHT-NBHMFPSUSA-N
MW499.16 g/mol
LogP5.48
Rot. Bonds6

About (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid

(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid (PubChem CID 23892469) has the molecular formula C19H17Br2NO5 and a molecular weight of 499.16 g/mol. Its IUPAC name is (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
PubChem CID23892469
Molecular FormulaC19H17Br2NO5
Molecular Weight499.16 g/mol
Exact Mass496.95
IUPAC Name(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
SMILESC[C@@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccccc1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C19H17Br2NO5/c1-11(7-8-16(23)24)18(14-9-12(20)10-15(21)17(14)25)27-19(26)22-13-5-3-2-4-6-13/h2-11,18,25H,1H3,(H,22,26)(H,23,24)/b8-7+/t11-,18-/m0/s1
InChIKeyGRDFPTPZYZSTHT-NBHMFPSUSA-N
XLogP5.48
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.16
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid
CID 23976502
[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23836437
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid
CID 23836427
(E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23807760
[(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23836414
[(E,1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23778737
(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23807866
(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778743
(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid
CID 23976516
[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23778768
[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23778770
(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23807868

Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid?
The IUPAC name of (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid (CID 23892469) is (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid.
What is the SMILES notation for (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid?
The canonical SMILES for (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid is C[C@@H](/C=C/C(=O)O)[C@H](OC(=O)Nc1ccccc1)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid?
The InChIKey is GRDFPTPZYZSTHT-NBHMFPSUSA-N. The full InChI is InChI=1S/C19H17Br2NO5/c1-11(7-8-16(23)24)18(14-9-12(20)10-15(21)17(14)25)27-19(26)22-13-5-3-2-4-6-13/h2-11,18,25H,1H3,(H,22,26)(H,23,24)/b8-7+/t11-,18-/m0/s1.
What are the key properties of (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid?
(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid has a molecular weight of 499.16 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid is sourced from PubChem (CID 23892469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).