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

C28H27NO6 — CID 68954998

IUPAC(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
SMILESCOc1ccc(-c2ccc(CC[C@@H](O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C28H27NO6/c1-35-21-13-11-20(12-14-21)19-9-6-18(7-10-19)8-15-25(30)24(28(33)34)16-17-29-26(31)22-4-2-3-5-23(22)27(29)32/h2-7,9-14,24-25,30H,8,15-17H2,1H3,(H,33,34)/t24-,25-/m1/s1
InChIKeyHOYQBUNROOFWNS-JWQCQUIFSA-N
MW473.53 g/mol
LogP4.04
Rot. Bonds10

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

(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid (PubChem CID 68954998) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
PubChem CID68954998
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
SMILESCOc1ccc(-c2ccc(CC[C@@H](O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C28H27NO6/c1-35-21-13-11-20(12-14-21)19-9-6-18(7-10-19)8-15-25(30)24(28(33)34)16-17-29-26(31)22-4-2-3-5-23(22)27(29)32/h2-7,9-14,24-25,30H,8,15-17H2,1H3,(H,33,34)/t24-,25-/m1/s1
InChIKeyHOYQBUNROOFWNS-JWQCQUIFSA-N
XLogP4.04
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.04
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

2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
CID 66676457
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]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid
CID 68961176
5-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
CID 69245608
(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25009770
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid
CID 68960984
(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-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
CID 11856539
(2R,3R)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-chlorophenyl)phenyl]-3-hydroxypentanoic acid
CID 69085688
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid?
The IUPAC name of (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid (CID 68954998) is (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid.
What is the SMILES notation for (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid?
The canonical SMILES for (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid is COc1ccc(-c2ccc(CC[C@@H](O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1.
What is the InChIKey of (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid?
The InChIKey is HOYQBUNROOFWNS-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H27NO6/c1-35-21-13-11-20(12-14-21)19-9-6-18(7-10-19)8-15-25(30)24(28(33)34)16-17-29-26(31)22-4-2-3-5-23(22)27(29)32/h2-7,9-14,24-25,30H,8,15-17H2,1H3,(H,33,34)/t24-,25-/m1/s1.
What are the key properties of (2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid?
(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid has a molecular weight of 473.53 g/mol, XLogP of 4.04, 10 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-(4-methoxyphenyl)phenyl]pentanoic acid is sourced from PubChem (CID 68954998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).