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

C22H25NO5S — CID 56669690

IUPAC(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCc2nc(-c3sccc3C)oc2C)cc1)C(=O)O
InChIInChI=1S/C22H25NO5S/c1-4-26-19(22(24)25)13-16-5-7-17(8-6-16)27-11-9-18-15(3)28-21(23-18)20-14(2)10-12-29-20/h5-8,10,12,19H,4,9,11,13H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyQCHCMMQOWAXIGU-IBGZPJMESA-N
MW415.51 g/mol
LogP4.67
Rot. Bonds10

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

(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 56669690) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID56669690
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCc2nc(-c3sccc3C)oc2C)cc1)C(=O)O
InChIInChI=1S/C22H25NO5S/c1-4-26-19(22(24)25)13-16-5-7-17(8-6-16)27-11-9-18-15(3)28-21(23-18)20-14(2)10-12-29-20/h5-8,10,12,19H,4,9,11,13H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyQCHCMMQOWAXIGU-IBGZPJMESA-N
XLogP4.67
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.67
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-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 56669690) is (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(3-methylthiophen-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-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCCc2nc(-c3sccc3C)oc2C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is QCHCMMQOWAXIGU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO5S/c1-4-26-19(22(24)25)13-16-5-7-17(8-6-16)27-11-9-18-15(3)28-21(23-18)20-14(2)10-12-29-20/h5-8,10,12,19H,4,9,11,13H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 415.51 g/mol, XLogP of 4.67, 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-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 56669690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).