(E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid

C27H27NO7S — CID 23808157

IUPAC(E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid
SMILESCSc1ccc(NC(=O)O[C@H](c2cccc(OCCO)c2)[C@@H](/C=C/C(=O)O)Oc2ccccc2)cc1
InChIInChI=1S/C27H27NO7S/c1-36-23-12-10-20(11-13-23)28-27(32)35-26(19-6-5-9-22(18-19)33-17-16-29)24(14-15-25(30)31)34-21-7-3-2-4-8-21/h2-15,18,24,26,29H,16-17H2,1H3,(H,28,32)(H,30,31)/b15-14+/t24-,26-/m1/s1
InChIKeyGMZRKOIBMPECLL-SPHZKDIRSA-N
MW509.58 g/mol
LogP5.16
Rot. Bonds12

About (E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid

(E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid (PubChem CID 23808157) has the molecular formula C27H27NO7S and a molecular weight of 509.58 g/mol. Its IUPAC name is (E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid
PubChem CID23808157
Molecular FormulaC27H27NO7S
Molecular Weight509.58 g/mol
Exact Mass509.15
IUPAC Name(E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid
SMILESCSc1ccc(NC(=O)O[C@H](c2cccc(OCCO)c2)[C@@H](/C=C/C(=O)O)Oc2ccccc2)cc1
InChIInChI=1S/C27H27NO7S/c1-36-23-12-10-20(11-13-23)28-27(32)35-26(19-6-5-9-22(18-19)33-17-16-29)24(14-15-25(30)31)34-21-7-3-2-4-8-21/h2-15,18,24,26,29H,16-17H2,1H3,(H,28,32)(H,30,31)/b15-14+/t24-,26-/m1/s1
InChIKeyGMZRKOIBMPECLL-SPHZKDIRSA-N
XLogP5.16
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23948907
[(E,1S,2R)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892884
(E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23892851
(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23808146
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23892902
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
[(E,1R,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23865112
(E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid
CID 23836685
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23750076
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836803

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid?
The IUPAC name of (E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid (CID 23808157) is (E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid.
What is the SMILES notation for (E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid?
The canonical SMILES for (E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid is CSc1ccc(NC(=O)O[C@H](c2cccc(OCCO)c2)[C@@H](/C=C/C(=O)O)Oc2ccccc2)cc1.
What is the InChIKey of (E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid?
The InChIKey is GMZRKOIBMPECLL-SPHZKDIRSA-N. The full InChI is InChI=1S/C27H27NO7S/c1-36-23-12-10-20(11-13-23)28-27(32)35-26(19-6-5-9-22(18-19)33-17-16-29)24(14-15-25(30)31)34-21-7-3-2-4-8-21/h2-15,18,24,26,29H,16-17H2,1H3,(H,28,32)(H,30,31)/b15-14+/t24-,26-/m1/s1.
What are the key properties of (E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid?
(E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid has a molecular weight of 509.58 g/mol, XLogP of 5.16, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid is sourced from PubChem (CID 23808157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).