(3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid

C25H31FO8S — CID 14850167

IUPAC(3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid
SMILESCCCc1c(O)c(C(C)=O)cc(F)c1OCCCS(=O)(=O)c1ccc([C@H](O)[C@@H](C)CC(=O)O)cc1
InChIInChI=1S/C25H31FO8S/c1-4-6-19-24(31)20(16(3)27)14-21(26)25(19)34-11-5-12-35(32,33)18-9-7-17(8-10-18)23(30)15(2)13-22(28)29/h7-10,14-15,23,30-31H,4-6,11-13H2,1-3H3,(H,28,29)/t15-,23+/m0/s1
InChIKeyZMEDKQYPSDXHHJ-NPMXOYFQSA-N
MW510.58 g/mol
LogP4.07
Rot. Bonds13

About (3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid

(3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid (PubChem CID 14850167) has the molecular formula C25H31FO8S and a molecular weight of 510.58 g/mol. Its IUPAC name is (3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name(3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid
PubChem CID14850167
Molecular FormulaC25H31FO8S
Molecular Weight510.58 g/mol
Exact Mass510.17
IUPAC Name(3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid
SMILESCCCc1c(O)c(C(C)=O)cc(F)c1OCCCS(=O)(=O)c1ccc([C@H](O)[C@@H](C)CC(=O)O)cc1
InChIInChI=1S/C25H31FO8S/c1-4-6-19-24(31)20(16(3)27)14-21(26)25(19)34-11-5-12-35(32,33)18-9-7-17(8-10-18)23(30)15(2)13-22(28)29/h7-10,14-15,23,30-31H,4-6,11-13H2,1-3H3,(H,28,29)/t15-,23+/m0/s1
InChIKeyZMEDKQYPSDXHHJ-NPMXOYFQSA-N
XLogP4.07
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid?
The IUPAC name of (3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid (CID 14850167) is (3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for (3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid?
The canonical SMILES for (3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid is CCCc1c(O)c(C(C)=O)cc(F)c1OCCCS(=O)(=O)c1ccc([C@H](O)[C@@H](C)CC(=O)O)cc1.
What is the InChIKey of (3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid?
The InChIKey is ZMEDKQYPSDXHHJ-NPMXOYFQSA-N. The full InChI is InChI=1S/C25H31FO8S/c1-4-6-19-24(31)20(16(3)27)14-21(26)25(19)34-11-5-12-35(32,33)18-9-7-17(8-10-18)23(30)15(2)13-22(28)29/h7-10,14-15,23,30-31H,4-6,11-13H2,1-3H3,(H,28,29)/t15-,23+/m0/s1.
What are the key properties of (3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid?
(3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid has a molecular weight of 510.58 g/mol, XLogP of 4.07, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[3-(4-acetyl-6-fluoro-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 14850167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).