2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C27H33NO6S — CID 139338999

IUPAC2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCOC(=O)N1C[C@H](C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1
InChIInChI=1S/C27H33NO6S/c1-7-33-26(32)28-14-21(22(15-28)23(29)18-8-10-20(35-6)11-9-18)19-12-16(2)24(17(3)13-19)34-27(4,5)25(30)31/h8-13,21-22H,7,14-15H2,1-6H3,(H,30,31)/t21-,22+/m1/s1
InChIKeyPNWADPGHTXSHLE-YADHBBJMSA-N
MW499.63 g/mol
LogP5.32
Rot. Bonds8

About 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 139338999) has the molecular formula C27H33NO6S and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID139338999
Molecular FormulaC27H33NO6S
Molecular Weight499.63 g/mol
Exact Mass499.20
IUPAC Name2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCOC(=O)N1C[C@H](C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1
InChIInChI=1S/C27H33NO6S/c1-7-33-26(32)28-14-21(22(15-28)23(29)18-8-10-20(35-6)11-9-18)19-12-16(2)24(17(3)13-19)34-27(4,5)25(30)31/h8-13,21-22H,7,14-15H2,1-6H3,(H,30,31)/t21-,22+/m1/s1
InChIKeyPNWADPGHTXSHLE-YADHBBJMSA-N
XLogP5.32
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139338860
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-[(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-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339328
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
(4-bromophenyl) (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 146605918
2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(6-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carbonyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 162222114
(2,4-dichlorophenyl) (3R,4S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 153411983

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 139338999) is 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CCOC(=O)N1C[C@H](C(=O)c2ccc(SC)cc2)[C@@H](c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.
What is the InChIKey of 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is PNWADPGHTXSHLE-YADHBBJMSA-N. The full InChI is InChI=1S/C27H33NO6S/c1-7-33-26(32)28-14-21(22(15-28)23(29)18-8-10-20(35-6)11-9-18)19-12-16(2)24(17(3)13-19)34-27(4,5)25(30)31/h8-13,21-22H,7,14-15H2,1-6H3,(H,30,31)/t21-,22+/m1/s1.
What are the key properties of 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 499.63 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139338999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).