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

C30H30FNO6S — CID 138649226

IUPAC2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)O)cc2F)cc1
InChIInChI=1S/C30H30FNO6S/c1-30(2,28(34)35)38-23-12-9-20(26(31)16-23)15-21-17-32(29(36)37-22-7-5-4-6-8-22)18-25(21)27(33)19-10-13-24(39-3)14-11-19/h4-14,16,21,25H,15,17-18H2,1-3H3,(H,34,35)/t21-,25-/m0/s1
InChIKeyWENTYRKXQHAOCP-OFVILXPXSA-N
MW551.64 g/mol
LogP5.96
Rot. Bonds9

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

2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 138649226) has the molecular formula C30H30FNO6S and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID138649226
Molecular FormulaC30H30FNO6S
Molecular Weight551.64 g/mol
Exact Mass551.18
IUPAC Name2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)O)cc2F)cc1
InChIInChI=1S/C30H30FNO6S/c1-30(2,28(34)35)38-23-12-9-20(26(31)16-23)15-21-17-32(29(36)37-22-7-5-4-6-8-22)18-25(21)27(33)19-10-13-24(39-3)14-11-19/h4-14,16,21,25H,15,17-18H2,1-3H3,(H,34,35)/t21-,25-/m0/s1
InChIKeyWENTYRKXQHAOCP-OFVILXPXSA-N
XLogP5.96
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 138649226) is 2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2Cc2ccc(OC(C)(C)C(=O)O)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is WENTYRKXQHAOCP-OFVILXPXSA-N. The full InChI is InChI=1S/C30H30FNO6S/c1-30(2,28(34)35)38-23-12-9-20(26(31)16-23)15-21-17-32(29(36)37-22-7-5-4-6-8-22)18-25(21)27(33)19-10-13-24(39-3)14-11-19/h4-14,16,21,25H,15,17-18H2,1-3H3,(H,34,35)/t21-,25-/m0/s1.
What are the key properties of 2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 551.64 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 138649226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).