(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid

C26H24FNO6S — CID 25008004

IUPAC(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid
SMILESCOc1ccc(-c2csc(CC[C@@H](O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)c2)cc1F
InChIInChI=1S/C26H24FNO6S/c1-34-23-9-6-15(13-21(23)27)16-12-17(35-14-16)7-8-22(29)20(26(32)33)10-11-28-24(30)18-4-2-3-5-19(18)25(28)31/h2-6,9,12-14,20,22,29H,7-8,10-11H2,1H3,(H,32,33)/t20-,22+/m0/s1
InChIKeyMNNDESLMVARRDP-RBBKRZOGSA-N
MW497.54 g/mol
LogP4.24
Rot. Bonds10

About (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid

(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid (PubChem CID 25008004) has the molecular formula C26H24FNO6S and a molecular weight of 497.54 g/mol. Its IUPAC name is (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid
PubChem CID25008004
Molecular FormulaC26H24FNO6S
Molecular Weight497.54 g/mol
Exact Mass497.13
IUPAC Name(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid
SMILESCOc1ccc(-c2csc(CC[C@@H](O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)c2)cc1F
InChIInChI=1S/C26H24FNO6S/c1-34-23-9-6-15(13-21(23)27)16-12-17(35-14-16)7-8-22(29)20(26(32)33)10-11-28-24(30)18-4-2-3-5-19(18)25(28)31/h2-6,9,12-14,20,22,29H,7-8,10-11H2,1H3,(H,32,33)/t20-,22+/m0/s1
InChIKeyMNNDESLMVARRDP-RBBKRZOGSA-N
XLogP4.24
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid?
The IUPAC name of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid (CID 25008004) is (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid is COc1ccc(-c2csc(CC[C@@H](O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)c2)cc1F.
What is the InChIKey of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid?
The InChIKey is MNNDESLMVARRDP-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H24FNO6S/c1-34-23-9-6-15(13-21(23)27)16-12-17(35-14-16)7-8-22(29)20(26(32)33)10-11-28-24(30)18-4-2-3-5-19(18)25(28)31/h2-6,9,12-14,20,22,29H,7-8,10-11H2,1H3,(H,32,33)/t20-,22+/m0/s1.
What are the key properties of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid?
(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid has a molecular weight of 497.54 g/mol, XLogP of 4.24, 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-[4-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]-3-hydroxypentanoic acid is sourced from PubChem (CID 25008004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).