2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid

C31H32FNO6S — CID 139339204

IUPAC2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2CCc2ccc(OC(C)(C)C(=O)O)c(F)c2)cc1
InChIInChI=1S/C31H32FNO6S/c1-31(2,29(35)36)39-27-16-10-20(17-26(27)32)9-11-22-18-33(30(37)38-23-7-5-4-6-8-23)19-25(22)28(34)21-12-14-24(40-3)15-13-21/h4-8,10,12-17,22,25H,9,11,18-19H2,1-3H3,(H,35,36)/t22-,25-/m1/s1
InChIKeyPFUURZKAYPKJAB-RCZVLFRGSA-N
MW565.66 g/mol
LogP6.35
Rot. Bonds10

About 2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid

2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 139339204) has the molecular formula C31H32FNO6S and a molecular weight of 565.66 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID139339204
Molecular FormulaC31H32FNO6S
Molecular Weight565.66 g/mol
Exact Mass565.19
IUPAC Name2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2CCc2ccc(OC(C)(C)C(=O)O)c(F)c2)cc1
InChIInChI=1S/C31H32FNO6S/c1-31(2,29(35)36)39-27-16-10-20(17-26(27)32)9-11-22-18-33(30(37)38-23-7-5-4-6-8-23)19-25(22)28(34)21-12-14-24(40-3)15-13-21/h4-8,10,12-17,22,25H,9,11,18-19H2,1-3H3,(H,35,36)/t22-,25-/m1/s1
InChIKeyPFUURZKAYPKJAB-RCZVLFRGSA-N
XLogP6.35
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (CID 139339204) is 2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2CCc2ccc(OC(C)(C)C(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PFUURZKAYPKJAB-RCZVLFRGSA-N. The full InChI is InChI=1S/C31H32FNO6S/c1-31(2,29(35)36)39-27-16-10-20(17-26(27)32)9-11-22-18-33(30(37)38-23-7-5-4-6-8-23)19-25(22)28(34)21-12-14-24(40-3)15-13-21/h4-8,10,12-17,22,25H,9,11,18-19H2,1-3H3,(H,35,36)/t22-,25-/m1/s1.
What are the key properties of 2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 565.66 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139339204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).