3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid

C30H32N4O6 — CID 10119824

IUPAC3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
SMILESCc1oc(-c2ccc(-c3ncccn3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIInChI=1S/C30H32N4O6/c1-19(2)39-30(37)33-18-24-17-25(11-9-21(24)10-12-27(35)36)38-16-13-26-20(3)40-29(34-26)23-7-5-22(6-8-23)28-31-14-4-15-32-28/h4-9,11,14-15,17,19H,10,12-13,16,18H2,1-3H3,(H,33,37)(H,35,36)
InChIKeyNTXHMSZOGJFPTJ-UHFFFAOYSA-N
MW544.61 g/mol
LogP5.38
Rot. Bonds12

About 3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid

3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (PubChem CID 10119824) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is 3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
PubChem CID10119824
Molecular FormulaC30H32N4O6
Molecular Weight544.61 g/mol
Exact Mass544.23
IUPAC Name3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
SMILESCc1oc(-c2ccc(-c3ncccn3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIInChI=1S/C30H32N4O6/c1-19(2)39-30(37)33-18-24-17-25(11-9-21(24)10-12-27(35)36)38-16-13-26-20(3)40-29(34-26)23-7-5-22(6-8-23)28-31-14-4-15-32-28/h4-9,11,14-15,17,19H,10,12-13,16,18H2,1-3H3,(H,33,37)(H,35,36)
InChIKeyNTXHMSZOGJFPTJ-UHFFFAOYSA-N
XLogP5.38
TPSA136.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (CID 10119824) is 3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is Cc1oc(-c2ccc(-c3ncccn3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1.
What is the InChIKey of 3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?
The InChIKey is NTXHMSZOGJFPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-19(2)39-30(37)33-18-24-17-25(11-9-21(24)10-12-27(35)36)38-16-13-26-20(3)40-29(34-26)23-7-5-22(6-8-23)28-31-14-4-15-32-28/h4-9,11,14-15,17,19H,10,12-13,16,18H2,1-3H3,(H,33,37)(H,35,36).
What are the key properties of 3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?
3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid has a molecular weight of 544.61 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-methyl-2-(4-pyrimidin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 10119824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).