(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid

C27H27NO5S — CID 25008973

IUPAC(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2sc(-c3ccc(-c4cc(C)no4)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C27H27NO5S/c1-4-31-24(27(29)30)15-19-5-11-22(12-6-19)32-16-26-17(2)13-25(34-26)21-9-7-20(8-10-21)23-14-18(3)28-33-23/h5-14,24H,4,15-16H2,1-3H3,(H,29,30)/t24-/m0/s1
InChIKeyOSEKPGKRJREYQB-DEOSSOPVSA-N
MW477.58 g/mol
LogP6.30
Rot. Bonds10

About (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 25008973) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
PubChem CID25008973
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2sc(-c3ccc(-c4cc(C)no4)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C27H27NO5S/c1-4-31-24(27(29)30)15-19-5-11-22(12-6-19)32-16-26-17(2)13-25(34-26)21-9-7-20(8-10-21)23-14-18(3)28-33-23/h5-14,24H,4,15-16H2,1-3H3,(H,29,30)/t24-/m0/s1
InChIKeyOSEKPGKRJREYQB-DEOSSOPVSA-N
XLogP6.30
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid (CID 25008973) is (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCc2sc(-c3ccc(-c4cc(C)no4)cc3)cc2C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is OSEKPGKRJREYQB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-4-31-24(27(29)30)15-19-5-11-22(12-6-19)32-16-26-17(2)13-25(34-26)21-9-7-20(8-10-21)23-14-18(3)28-33-23/h5-14,24H,4,15-16H2,1-3H3,(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 477.58 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 25008973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).