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

C27H27NO5S — CID 56673196

IUPAC(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(-c4ccccc4)s3)oc2C)cc1)C(=O)O
InChIInChI=1S/C27H27NO5S/c1-3-31-23(27(29)30)17-19-9-11-21(12-10-19)32-16-15-22-18(2)33-26(28-22)25-14-13-24(34-25)20-7-5-4-6-8-20/h4-14,23H,3,15-17H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyQFQGNTDOAIPHRN-QHCPKHFHSA-N
MW477.58 g/mol
LogP6.03
Rot. Bonds11

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

(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 56673196) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID56673196
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(-c4ccccc4)s3)oc2C)cc1)C(=O)O
InChIInChI=1S/C27H27NO5S/c1-3-31-23(27(29)30)17-19-9-11-21(12-10-19)32-16-15-22-18(2)33-26(28-22)25-14-13-24(34-25)20-7-5-4-6-8-20/h4-14,23H,3,15-17H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyQFQGNTDOAIPHRN-QHCPKHFHSA-N
XLogP6.03
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.03
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-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 56673196) is (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(-c4ccccc4)s3)oc2C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is QFQGNTDOAIPHRN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-3-31-23(27(29)30)17-19-9-11-21(12-10-19)32-16-15-22-18(2)33-26(28-22)25-14-13-24(34-25)20-7-5-4-6-8-20/h4-14,23H,3,15-17H2,1-2H3,(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 477.58 g/mol, XLogP of 6.03, 11 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-[2-[5-methyl-2-(5-phenylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 56673196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).