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

C22H25NO6S — CID 23892851

IUPAC(E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
SMILESCSc1ccc(NC(=O)O[C@@H](c2ccccc2OCCO)[C@H](C)/C=C/C(=O)O)cc1
InChIInChI=1S/C22H25NO6S/c1-15(7-12-20(25)26)21(18-5-3-4-6-19(18)28-14-13-24)29-22(27)23-16-8-10-17(30-2)11-9-16/h3-12,15,21,24H,13-14H2,1-2H3,(H,23,27)(H,25,26)/b12-7+/t15-,21-/m1/s1
InChIKeyZKLCUYVAVYVLRE-HDTDPIDVSA-N
MW431.51 g/mol
LogP4.35
Rot. Bonds10

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

(E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid (PubChem CID 23892851) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is (E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
PubChem CID23892851
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name(E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
SMILESCSc1ccc(NC(=O)O[C@@H](c2ccccc2OCCO)[C@H](C)/C=C/C(=O)O)cc1
InChIInChI=1S/C22H25NO6S/c1-15(7-12-20(25)26)21(18-5-3-4-6-19(18)28-14-13-24)29-22(27)23-16-8-10-17(30-2)11-9-16/h3-12,15,21,24H,13-14H2,1-2H3,(H,23,27)(H,25,26)/b12-7+/t15-,21-/m1/s1
InChIKeyZKLCUYVAVYVLRE-HDTDPIDVSA-N
XLogP4.35
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid
CID 23892804
(E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid
CID 23892856
[(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23920905
(E,4R,5R)-5-[3-(2-hydroxyethoxy)phenyl]-5-[(4-methylsulfanylphenyl)carbamoyloxy]-4-phenoxypent-2-enoic acid
CID 23808157
[(E,1R,2R)-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23976842
[(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-(3-fluoro-4-hydroxyphenyl)-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23836618
[(1R,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23865033
(E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23779056
(E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
CID 23976838
[(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
CID 23920909
(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23920884

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid?
The IUPAC name of (E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid (CID 23892851) is (E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid.
What is the SMILES notation for (E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid?
The canonical SMILES for (E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid is CSc1ccc(NC(=O)O[C@@H](c2ccccc2OCCO)[C@H](C)/C=C/C(=O)O)cc1.
What is the InChIKey of (E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid?
The InChIKey is ZKLCUYVAVYVLRE-HDTDPIDVSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-15(7-12-20(25)26)21(18-5-3-4-6-19(18)28-14-13-24)29-22(27)23-16-8-10-17(30-2)11-9-16/h3-12,15,21,24H,13-14H2,1-2H3,(H,23,27)(H,25,26)/b12-7+/t15-,21-/m1/s1.
What are the key properties of (E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid?
(E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid has a molecular weight of 431.51 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid is sourced from PubChem (CID 23892851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).