(E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid

C22H22N2O7 — CID 23892856

IUPAC(E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid
SMILESCO[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccccc1OCCO
InChIInChI=1S/C22H22N2O7/c1-29-19(10-11-20(26)27)21(17-4-2-3-5-18(17)30-13-12-25)31-22(28)24-16-8-6-15(14-23)7-9-16/h2-11,19,21,25H,12-13H2,1H3,(H,24,28)(H,26,27)/b11-10+/t19-,21-/m0/s1
InChIKeyDHWPAWZYGGZUCE-PSVQYUNKSA-N
MW426.43 g/mol
LogP2.87
Rot. Bonds10

About (E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid

(E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid (PubChem CID 23892856) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is (E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid
PubChem CID23892856
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name(E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid
SMILESCO[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccccc1OCCO
InChIInChI=1S/C22H22N2O7/c1-29-19(10-11-20(26)27)21(17-4-2-3-5-18(17)30-13-12-25)31-22(28)24-16-8-6-15(14-23)7-9-16/h2-11,19,21,25H,12-13H2,1H3,(H,24,28)(H,26,27)/b11-10+/t19-,21-/m0/s1
InChIKeyDHWPAWZYGGZUCE-PSVQYUNKSA-N
XLogP2.87
TPSA138.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.87
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)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23865011
[(1R,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23865033
(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23920884
(E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid
CID 23836713
(E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23892851
(E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid
CID 23892804
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23865010
[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892838
[(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948709
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23750171
[(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23920905
[(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23948934

Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid?
The IUPAC name of (E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid (CID 23892856) is (E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid.
What is the SMILES notation for (E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid?
The canonical SMILES for (E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid is CO[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccccc1OCCO.
What is the InChIKey of (E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid?
The InChIKey is DHWPAWZYGGZUCE-PSVQYUNKSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-29-19(10-11-20(26)27)21(17-4-2-3-5-18(17)30-13-12-25)31-22(28)24-16-8-6-15(14-23)7-9-16/h2-11,19,21,25H,12-13H2,1H3,(H,24,28)(H,26,27)/b11-10+/t19-,21-/m0/s1.
What are the key properties of (E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid?
(E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid has a molecular weight of 426.43 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid is sourced from PubChem (CID 23892856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).