(E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid

C22H23NO7 — CID 23892804

IUPAC(E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid
SMILESC[C@H](/C=C/C(=O)O)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccccc1OCCO
InChIInChI=1S/C22H23NO7/c1-15(11-12-19(25)26)20(17-9-5-6-10-18(17)29-14-13-24)30-22(28)23-21(27)16-7-3-2-4-8-16/h2-12,15,20,24H,13-14H2,1H3,(H,25,26)(H,23,27,28)/b12-11+/t15-,20+/m1/s1
InChIKeyDWFJBACMYWABFS-GPQSEKFTSA-N
MW413.43 g/mol
LogP2.94
Rot. Bonds9

About (E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid

(E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid (PubChem CID 23892804) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is (E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid
PubChem CID23892804
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name(E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid
SMILESC[C@H](/C=C/C(=O)O)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccccc1OCCO
InChIInChI=1S/C22H23NO7/c1-15(11-12-19(25)26)20(17-9-5-6-10-18(17)29-14-13-24)30-22(28)23-21(27)16-7-3-2-4-8-16/h2-12,15,20,24H,13-14H2,1H3,(H,25,26)(H,23,27,28)/b12-11+/t15-,20+/m1/s1
InChIKeyDWFJBACMYWABFS-GPQSEKFTSA-N
XLogP2.94
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid?
The IUPAC name of (E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid (CID 23892804) is (E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid.
What is the SMILES notation for (E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid?
The canonical SMILES for (E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid is C[C@H](/C=C/C(=O)O)[C@H](OC(=O)NC(=O)c1ccccc1)c1ccccc1OCCO.
What is the InChIKey of (E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid?
The InChIKey is DWFJBACMYWABFS-GPQSEKFTSA-N. The full InChI is InChI=1S/C22H23NO7/c1-15(11-12-19(25)26)20(17-9-5-6-10-18(17)29-14-13-24)30-22(28)23-21(27)16-7-3-2-4-8-16/h2-12,15,20,24H,13-14H2,1H3,(H,25,26)(H,23,27,28)/b12-11+/t15-,20+/m1/s1.
What are the key properties of (E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid?
(E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid has a molecular weight of 413.43 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5-(benzoylcarbamoyloxy)-5-[2-(2-hydroxyethoxy)phenyl]-4-methylpent-2-enoic acid is sourced from PubChem (CID 23892804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).