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

C20H21NO5S — CID 56659347

IUPAC(2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2nc(-c3cccs3)oc2C)cc1)C(=O)O
InChIInChI=1S/C20H21NO5S/c1-3-24-17(20(22)23)11-14-6-8-15(9-7-14)25-12-16-13(2)26-19(21-16)18-5-4-10-27-18/h4-10,17H,3,11-12H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyXVMBSQQFBULZPM-KRWDZBQOSA-N
MW387.46 g/mol
LogP4.32
Rot. Bonds9

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

(2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid (PubChem CID 56659347) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
PubChem CID56659347
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name(2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCc2nc(-c3cccs3)oc2C)cc1)C(=O)O
InChIInChI=1S/C20H21NO5S/c1-3-24-17(20(22)23)11-14-6-8-15(9-7-14)25-12-16-13(2)26-19(21-16)18-5-4-10-27-18/h4-10,17H,3,11-12H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyXVMBSQQFBULZPM-KRWDZBQOSA-N
XLogP4.32
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.32
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-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid (CID 56659347) is (2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCc2nc(-c3cccs3)oc2C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid?
The InChIKey is XVMBSQQFBULZPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-24-17(20(22)23)11-14-6-8-15(9-7-14)25-12-16-13(2)26-19(21-16)18-5-4-10-27-18/h4-10,17H,3,11-12H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid has a molecular weight of 387.46 g/mol, XLogP of 4.32, 9 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-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 56659347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).