(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid

C22H24BrNO5S — CID 23778836

IUPAC(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
SMILESCSc1ccc(NC(=O)O[C@@H](c2cc(Br)ccc2O)[C@H](C)CC/C=C/C(=O)O)cc1
InChIInChI=1S/C22H24BrNO5S/c1-14(5-3-4-6-20(26)27)21(18-13-15(23)7-12-19(18)25)29-22(28)24-16-8-10-17(30-2)11-9-16/h4,6-14,21,25H,3,5H2,1-2H3,(H,24,28)(H,26,27)/b6-4+/t14-,21-/m1/s1
InChIKeyKGXXPSZPNPYXGZ-CALCMETGSA-N
MW494.41 g/mol
LogP6.22
Rot. Bonds9

About (E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid

(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid (PubChem CID 23778836) has the molecular formula C22H24BrNO5S and a molecular weight of 494.41 g/mol. Its IUPAC name is (E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid.

Molecular Properties

Compound Name(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
PubChem CID23778836
Molecular FormulaC22H24BrNO5S
Molecular Weight494.41 g/mol
Exact Mass493.06
IUPAC Name(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
SMILESCSc1ccc(NC(=O)O[C@@H](c2cc(Br)ccc2O)[C@H](C)CC/C=C/C(=O)O)cc1
InChIInChI=1S/C22H24BrNO5S/c1-14(5-3-4-6-20(26)27)21(18-13-15(23)7-12-19(18)25)29-22(28)24-16-8-10-17(30-2)11-9-16/h4,6-14,21,25H,3,5H2,1-2H3,(H,24,28)(H,26,27)/b6-4+/t14-,21-/m1/s1
InChIKeyKGXXPSZPNPYXGZ-CALCMETGSA-N
XLogP6.22
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778743
(E,6S,7R)-7-(2-hydroxy-5-iodophenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23976626
[(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23976530
[(E,1R,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778830
[(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836558
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]-6-methoxyhept-2-enoic acid
CID 23892565
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid
CID 23749737
[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892441
[(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864884

Frequently Asked Questions

What is the IUPAC name of (E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid?
The IUPAC name of (E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid (CID 23778836) is (E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid.
What is the SMILES notation for (E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid?
The canonical SMILES for (E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid is CSc1ccc(NC(=O)O[C@@H](c2cc(Br)ccc2O)[C@H](C)CC/C=C/C(=O)O)cc1.
What is the InChIKey of (E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid?
The InChIKey is KGXXPSZPNPYXGZ-CALCMETGSA-N. The full InChI is InChI=1S/C22H24BrNO5S/c1-14(5-3-4-6-20(26)27)21(18-13-15(23)7-12-19(18)25)29-22(28)24-16-8-10-17(30-2)11-9-16/h4,6-14,21,25H,3,5H2,1-2H3,(H,24,28)(H,26,27)/b6-4+/t14-,21-/m1/s1.
What are the key properties of (E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid?
(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid has a molecular weight of 494.41 g/mol, XLogP of 6.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid is sourced from PubChem (CID 23778836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).