2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C31H34ClNO5S — CID 139338972

IUPAC2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C[C@@H]2CN(C(=O)Oc3ccc(Cl)cc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H34ClNO5S/c1-19-14-22(15-20(2)28(19)38-31(3,4)29(34)35)27-18-33(30(36)37-25-10-8-24(32)9-11-25)17-23(27)16-21-6-12-26(39-5)13-7-21/h6-15,23,27H,16-18H2,1-5H3,(H,34,35)/t23-,27+/m1/s1
InChIKeyMMGKIJIZEHLMNN-KCWPFWIISA-N
MW568.14 g/mol
LogP7.38
Rot. Bonds8

About 2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 139338972) has the molecular formula C31H34ClNO5S and a molecular weight of 568.14 g/mol. Its IUPAC name is 2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID139338972
Molecular FormulaC31H34ClNO5S
Molecular Weight568.14 g/mol
Exact Mass567.18
IUPAC Name2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C[C@@H]2CN(C(=O)Oc3ccc(Cl)cc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H34ClNO5S/c1-19-14-22(15-20(2)28(19)38-31(3,4)29(34)35)27-18-33(30(36)37-25-10-8-24(32)9-11-25)17-23(27)16-21-6-12-26(39-5)13-7-21/h6-15,23,27H,16-18H2,1-5H3,(H,34,35)/t23-,27+/m1/s1
InChIKeyMMGKIJIZEHLMNN-KCWPFWIISA-N
XLogP7.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.14
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339021
methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate
CID 146605837
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-[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-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339328
(4-chlorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139338883
2-[4-[(3S,4R)-1-methoxycarbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid;methyl (3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate;phenyl (3S,4R)-3-[2,4-dimethyl-3-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4R)-3-[3-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4S)-3-[3-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 160950699
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-methyl-2-[4-[[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]propanoic acid
CID 139338993
2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338999
2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 146605919

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 139338972) is 2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C[C@@H]2CN(C(=O)Oc3ccc(Cl)cc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is MMGKIJIZEHLMNN-KCWPFWIISA-N. The full InChI is InChI=1S/C31H34ClNO5S/c1-19-14-22(15-20(2)28(19)38-31(3,4)29(34)35)27-18-33(30(36)37-25-10-8-24(32)9-11-25)17-23(27)16-21-6-12-26(39-5)13-7-21/h6-15,23,27H,16-18H2,1-5H3,(H,34,35)/t23-,27+/m1/s1.
What are the key properties of 2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 568.14 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139338972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).