2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid

C28H35NO6S — CID 139338860

IUPAC2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)OC(C)C)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C28H35NO6S/c1-16(2)34-27(33)29-14-22(23(15-29)24(30)19-8-10-21(36-7)11-9-19)20-12-17(3)25(18(4)13-20)35-28(5,6)26(31)32/h8-13,16,22-23H,14-15H2,1-7H3,(H,31,32)/t22-,23+/m1/s1
InChIKeyGFVBSNCHWHRVRH-PKTZIBPZSA-N
MW513.66 g/mol
LogP5.71
Rot. Bonds8

About 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 139338860) has the molecular formula C28H35NO6S and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
PubChem CID139338860
Molecular FormulaC28H35NO6S
Molecular Weight513.66 g/mol
Exact Mass513.22
IUPAC Name2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)OC(C)C)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C28H35NO6S/c1-16(2)34-27(33)29-14-22(23(15-29)24(30)19-8-10-21(36-7)11-9-19)20-12-17(3)25(18(4)13-20)35-28(5,6)26(31)32/h8-13,16,22-23H,14-15H2,1-7H3,(H,31,32)/t22-,23+/m1/s1
InChIKeyGFVBSNCHWHRVRH-PKTZIBPZSA-N
XLogP5.71
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338999
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339328
2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 146605663
2-[4-[(3S,4R)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338975
2-[2,6-dimethyl-4-[(3S)-1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339444
2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339192
2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339021
2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439932
2-[2,6-dimethyl-4-[4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[4-[1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439963
2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid
CID 159779236
2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 146605919
2-[2,6-dimethyl-4-[(3S)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 146606264

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (CID 139338860) is 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(C(=O)OC(C)C)C[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,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is GFVBSNCHWHRVRH-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H35NO6S/c1-16(2)34-27(33)29-14-22(23(15-29)24(30)19-8-10-21(36-7)11-9-19)20-12-17(3)25(18(4)13-20)35-28(5,6)26(31)32/h8-13,16,22-23H,14-15H2,1-7H3,(H,31,32)/t22-,23+/m1/s1.
What are the key properties of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 513.66 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139338860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).