(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid

C26H24N2O5 — CID 68961176

IUPAC(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid
SMILESO=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)[C@H](O)CCc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C26H24N2O5/c29-23(12-9-17-7-10-18(11-8-17)19-4-3-14-27-16-19)22(26(32)33)13-15-28-24(30)20-5-1-2-6-21(20)25(28)31/h1-8,10-11,14,16,22-23,29H,9,12-13,15H2,(H,32,33)/t22-,23-/m1/s1
InChIKeyMGNXQCCXOXYCAY-DHIUTWEWSA-N
MW444.49 g/mol
LogP3.43
Rot. Bonds9

About (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid

(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid (PubChem CID 68961176) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid
PubChem CID68961176
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid
SMILESO=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)[C@H](O)CCc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C26H24N2O5/c29-23(12-9-17-7-10-18(11-8-17)19-4-3-14-27-16-19)22(26(32)33)13-15-28-24(30)20-5-1-2-6-21(20)25(28)31/h1-8,10-11,14,16,22-23,29H,9,12-13,15H2,(H,32,33)/t22-,23-/m1/s1
InChIKeyMGNXQCCXOXYCAY-DHIUTWEWSA-N
XLogP3.43
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
CID 68954998
5-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
CID 69245608
(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid
CID 25008173
(2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
CID 67182806
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid
CID 174552538
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid
CID 11854669
(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-[4-(trifluoromethyl)phenyl]phenyl]-3-hydroxypentanoic acid
CID 68957278
2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
CID 11856539
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid
CID 68960984
(2S,3R)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
CID 66676838
(2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
CID 69243100
(2R,3R)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-chlorophenyl)phenyl]-3-hydroxypentanoic acid
CID 69085688

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid?
The IUPAC name of (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid (CID 68961176) is (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid.
What is the SMILES notation for (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid?
The canonical SMILES for (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid is O=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)[C@H](O)CCc1ccc(-c2cccnc2)cc1.
What is the InChIKey of (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid?
The InChIKey is MGNXQCCXOXYCAY-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H24N2O5/c29-23(12-9-17-7-10-18(11-8-17)19-4-3-14-27-16-19)22(26(32)33)13-15-28-24(30)20-5-1-2-6-21(20)25(28)31/h1-8,10-11,14,16,22-23,29H,9,12-13,15H2,(H,32,33)/t22-,23-/m1/s1.
What are the key properties of (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid?
(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid has a molecular weight of 444.49 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid is sourced from PubChem (CID 68961176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).