2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid

C24H29NO4S — CID 146606264

IUPAC2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)C2CNC[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C24H29NO4S/c1-14-10-17(11-15(2)22(14)29-24(3,4)23(27)28)19-12-25-13-20(19)21(26)16-6-8-18(30-5)9-7-16/h6-11,19-20,25H,12-13H2,1-5H3,(H,27,28)/t19-,20?/m1/s1
InChIKeyZMWYDAFTQMKSCS-FIWHBWSRSA-N
MW427.57 g/mol
LogP4.45
Rot. Bonds7

About 2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 146606264) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
PubChem CID146606264
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)C2CNC[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C24H29NO4S/c1-14-10-17(11-15(2)22(14)29-24(3,4)23(27)28)19-12-25-13-20(19)21(26)16-6-8-18(30-5)9-7-16/h6-11,19-20,25H,12-13H2,1-5H3,(H,27,28)/t19-,20?/m1/s1
InChIKeyZMWYDAFTQMKSCS-FIWHBWSRSA-N
XLogP4.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (CID 146606264) is 2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)C2CNC[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ZMWYDAFTQMKSCS-FIWHBWSRSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-14-10-17(11-15(2)22(14)29-24(3,4)23(27)28)19-12-25-13-20(19)21(26)16-6-8-18(30-5)9-7-16/h6-11,19-20,25H,12-13H2,1-5H3,(H,27,28)/t19-,20?/m1/s1.
What are the key properties of 2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 427.57 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146606264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).