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

C26H30N2O6 — CID 58979024

IUPAC3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid
SMILESCCCOC(=O)NCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)O
InChIInChI=1S/C26H30N2O6/c1-3-14-33-26(31)27-17-21-16-22(11-9-19(21)10-12-24(29)30)32-15-13-23-18(2)34-25(28-23)20-7-5-4-6-8-20/h4-9,11,16H,3,10,12-15,17H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyVKDWPAYOGDNZBD-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.92
Rot. Bonds12

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

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid (PubChem CID 58979024) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid
PubChem CID58979024
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid
SMILESCCCOC(=O)NCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)O
InChIInChI=1S/C26H30N2O6/c1-3-14-33-26(31)27-17-21-16-22(11-9-19(21)10-12-24(29)30)32-15-13-23-18(2)34-25(28-23)20-7-5-4-6-8-20/h4-9,11,16H,3,10,12-15,17H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyVKDWPAYOGDNZBD-UHFFFAOYSA-N
XLogP4.92
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(ethoxycarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979424
3-[2-[(butylcarbamoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979382
3-[2-[(cyclopropanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58978965
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]propanoic acid
CID 58979181
3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10204976
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(5-phenylpentanoylamino)methyl]phenyl]propanoic acid
CID 58978995
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid
CID 58979054
3-[2-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 142193709
3-[2-[(cyclobutanecarbonylamino)methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid;hydrochloride
CID 69414795
3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220
3-[2-[(3-cyclohexylpropanoylamino)methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979395
3-[2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979022

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid (CID 58979024) is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid is CCCOC(=O)NCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid?
The InChIKey is VKDWPAYOGDNZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-3-14-33-26(31)27-17-21-16-22(11-9-19(21)10-12-24(29)30)32-15-13-23-18(2)34-25(28-23)20-7-5-4-6-8-20/h4-9,11,16H,3,10,12-15,17H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid?
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid has a molecular weight of 466.53 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[(propoxycarbonylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 58979024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).