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

C31H32FNO5 — CID 69243100

IUPAC(2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(CC[C@@H](C(=O)O)[C@@H](O)CCc1ccc(-c3ccc(F)cc3)cc1)C2=O
InChIInChI=1S/C31H32FNO5/c1-31(2,3)22-11-14-24-26(18-22)29(36)33(28(24)35)17-16-25(30(37)38)27(34)15-6-19-4-7-20(8-5-19)21-9-12-23(32)13-10-21/h4-5,7-14,18,25,27,34H,6,15-17H2,1-3H3,(H,37,38)/t25-,27+/m1/s1
InChIKeyQAWJTXRQNZCZHM-VPUSJEBWSA-N
MW517.60 g/mol
LogP5.47
Rot. Bonds9

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

(2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid (PubChem CID 69243100) has the molecular formula C31H32FNO5 and a molecular weight of 517.60 g/mol. Its IUPAC name is (2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
PubChem CID69243100
Molecular FormulaC31H32FNO5
Molecular Weight517.60 g/mol
Exact Mass517.23
IUPAC Name(2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(CC[C@@H](C(=O)O)[C@@H](O)CCc1ccc(-c3ccc(F)cc3)cc1)C2=O
InChIInChI=1S/C31H32FNO5/c1-31(2,3)22-11-14-24-26(18-22)29(36)33(28(24)35)17-16-25(30(37)38)27(34)15-6-19-4-7-20(8-5-19)21-9-12-23(32)13-10-21/h4-5,7-14,18,25,27,34H,6,15-17H2,1-3H3,(H,37,38)/t25-,27+/m1/s1
InChIKeyQAWJTXRQNZCZHM-VPUSJEBWSA-N
XLogP5.47
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 55.47
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 (2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid?
The IUPAC name of (2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid (CID 69243100) is (2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid.
What is the SMILES notation for (2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid?
The canonical SMILES for (2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid is CC(C)(C)c1ccc2c(c1)C(=O)N(CC[C@@H](C(=O)O)[C@@H](O)CCc1ccc(-c3ccc(F)cc3)cc1)C2=O.
What is the InChIKey of (2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid?
The InChIKey is QAWJTXRQNZCZHM-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H32FNO5/c1-31(2,3)22-11-14-24-26(18-22)29(36)33(28(24)35)17-16-25(30(37)38)27(34)15-6-19-4-7-20(8-5-19)21-9-12-23(32)13-10-21/h4-5,7-14,18,25,27,34H,6,15-17H2,1-3H3,(H,37,38)/t25-,27+/m1/s1.
What are the key properties of (2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid?
(2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid has a molecular weight of 517.60 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[2-(5-tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 69243100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).