(2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid

C27H23ClFNO5 — CID 67182806

IUPAC(2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
SMILESO=C(O)[C@@H](CCN1C(=O)c2ccccc2C1=O)[C@H](O)CCc1ccc(F)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H23ClFNO5/c28-18-9-7-17(8-10-18)22-15-16(5-11-23(22)29)6-12-24(31)21(27(34)35)13-14-30-25(32)19-3-1-2-4-20(19)26(30)33/h1-5,7-11,15,21,24,31H,6,12-14H2,(H,34,35)/t21-,24+/m0/s1
InChIKeyYUNLGMRBQAQFTK-XUZZJYLKSA-N
MW495.93 g/mol
LogP4.83
Rot. Bonds9

About (2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid

(2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid (PubChem CID 67182806) has the molecular formula C27H23ClFNO5 and a molecular weight of 495.93 g/mol. Its IUPAC name is (2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
PubChem CID67182806
Molecular FormulaC27H23ClFNO5
Molecular Weight495.93 g/mol
Exact Mass495.12
IUPAC Name(2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
SMILESO=C(O)[C@@H](CCN1C(=O)c2ccccc2C1=O)[C@H](O)CCc1ccc(F)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H23ClFNO5/c28-18-9-7-17(8-10-18)22-15-16(5-11-23(22)29)6-12-24(31)21(27(34)35)13-14-30-25(32)19-3-1-2-4-20(19)26(30)33/h1-5,7-11,15,21,24,31H,6,12-14H2,(H,34,35)/t21-,24+/m0/s1
InChIKeyYUNLGMRBQAQFTK-XUZZJYLKSA-N
XLogP4.83
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid?
The IUPAC name of (2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid (CID 67182806) is (2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid.
What is the SMILES notation for (2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid?
The canonical SMILES for (2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid is O=C(O)[C@@H](CCN1C(=O)c2ccccc2C1=O)[C@H](O)CCc1ccc(F)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of (2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid?
The InChIKey is YUNLGMRBQAQFTK-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H23ClFNO5/c28-18-9-7-17(8-10-18)22-15-16(5-11-23(22)29)6-12-24(31)21(27(34)35)13-14-30-25(32)19-3-1-2-4-20(19)26(30)33/h1-5,7-11,15,21,24,31H,6,12-14H2,(H,34,35)/t21-,24+/m0/s1.
What are the key properties of (2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid?
(2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid has a molecular weight of 495.93 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-[3-(4-chlorophenyl)-4-fluorophenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 67182806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).