(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid

C27H25FN2O6 — CID 67182139

IUPAC(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid
SMILESCOc1ccc(-c2ccc(F)c(CC[C@@H](O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)c2)cn1
InChIInChI=1S/C27H25FN2O6/c1-36-24-11-8-18(15-29-24)16-6-9-22(28)17(14-16)7-10-23(31)21(27(34)35)12-13-30-25(32)19-4-2-3-5-20(19)26(30)33/h2-6,8-9,11,14-15,21,23,31H,7,10,12-13H2,1H3,(H,34,35)/t21-,23+/m0/s1
InChIKeyKNCJIGKXCWHRIY-JTHBVZDNSA-N
MW492.50 g/mol
LogP3.58
Rot. Bonds10

About (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid

(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid (PubChem CID 67182139) has the molecular formula C27H25FN2O6 and a molecular weight of 492.50 g/mol. Its IUPAC name is (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid
PubChem CID67182139
Molecular FormulaC27H25FN2O6
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid
SMILESCOc1ccc(-c2ccc(F)c(CC[C@@H](O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)c2)cn1
InChIInChI=1S/C27H25FN2O6/c1-36-24-11-8-18(15-29-24)16-6-9-22(28)17(14-16)7-10-23(31)21(27(34)35)12-13-30-25(32)19-4-2-3-5-20(19)26(30)33/h2-6,8-9,11,14-15,21,23,31H,7,10,12-13H2,1H3,(H,34,35)/t21-,23+/m0/s1
InChIKeyKNCJIGKXCWHRIY-JTHBVZDNSA-N
XLogP3.58
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[5-(4-chlorophenyl)-2-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
CID 67182014
2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
CID 11856539
5-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
CID 69245608
(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]pentanoic acid
CID 68954998
(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]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid
CID 11854669
(2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
CID 68767737
(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-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
CID 68888732
(2R,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-(4-pyridin-3-ylphenyl)pentanoic acid
CID 68961176
(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentanoic acid
CID 25008173

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid?
The IUPAC name of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid (CID 67182139) is (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid is COc1ccc(-c2ccc(F)c(CC[C@@H](O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)c2)cn1.
What is the InChIKey of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid?
The InChIKey is KNCJIGKXCWHRIY-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H25FN2O6/c1-36-24-11-8-18(15-29-24)16-6-9-22(28)17(14-16)7-10-23(31)21(27(34)35)12-13-30-25(32)19-4-2-3-5-20(19)26(30)33/h2-6,8-9,11,14-15,21,23,31H,7,10,12-13H2,1H3,(H,34,35)/t21-,23+/m0/s1.
What are the key properties of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid?
(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid has a molecular weight of 492.50 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-fluoro-5-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 67182139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).