(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid

C28H26FNO5S — CID 126568993

IUPAC(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2onc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)c2-c2ccc(C)s2)c1
InChIInChI=1S/C28H26FNO5S/c1-16-6-11-25(36-16)27-24(30-35-28(27)22-13-19(33-2)9-10-23(22)29)15-34-20-5-3-4-18(12-20)21(14-26(31)32)17-7-8-17/h3-6,9-13,17,21H,7-8,14-15H2,1-2H3,(H,31,32)/t21-/m0/s1
InChIKeyUXCKMLJYCGHNFT-NRFANRHFSA-N
MW507.58 g/mol
LogP7.07
Rot. Bonds10

About (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 126568993) has the molecular formula C28H26FNO5S and a molecular weight of 507.58 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
PubChem CID126568993
Molecular FormulaC28H26FNO5S
Molecular Weight507.58 g/mol
Exact Mass507.15
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2onc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)c2-c2ccc(C)s2)c1
InChIInChI=1S/C28H26FNO5S/c1-16-6-11-25(36-16)27-24(30-35-28(27)22-13-19(33-2)9-10-23(22)29)15-34-20-5-3-4-18(12-20)21(14-26(31)32)17-7-8-17/h3-6,9-13,17,21H,7-8,14-15H2,1-2H3,(H,31,32)/t21-/m0/s1
InChIKeyUXCKMLJYCGHNFT-NRFANRHFSA-N
XLogP7.07
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid (CID 126568993) is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2onc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)c2-c2ccc(C)s2)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is UXCKMLJYCGHNFT-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26FNO5S/c1-16-6-11-25(36-16)27-24(30-35-28(27)22-13-19(33-2)9-10-23(22)29)15-34-20-5-3-4-18(12-20)21(14-26(31)32)17-7-8-17/h3-6,9-13,17,21H,7-8,14-15H2,1-2H3,(H,31,32)/t21-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 507.58 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 126568993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).