3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid

C27H23F2N3O5 — CID 58066251

IUPAC3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
SMILESCOCc1cc(-c2nc(-c3cc(F)c(C(=O)NCCC(=O)O)cc3F)no2)ccc1-c1ccccc1C
InChIInChI=1S/C27H23F2N3O5/c1-15-5-3-4-6-18(15)19-8-7-16(11-17(19)14-36-2)27-31-25(32-37-27)20-12-23(29)21(13-22(20)28)26(35)30-10-9-24(33)34/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyUGBOSRVQWKYYHQ-UHFFFAOYSA-N
MW507.49 g/mol
LogP5.01
Rot. Bonds9

About 3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid

3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid (PubChem CID 58066251) has the molecular formula C27H23F2N3O5 and a molecular weight of 507.49 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
PubChem CID58066251
Molecular FormulaC27H23F2N3O5
Molecular Weight507.49 g/mol
Exact Mass507.16
IUPAC Name3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
SMILESCOCc1cc(-c2nc(-c3cc(F)c(C(=O)NCCC(=O)O)cc3F)no2)ccc1-c1ccccc1C
InChIInChI=1S/C27H23F2N3O5/c1-15-5-3-4-6-18(15)19-8-7-16(11-17(19)14-36-2)27-31-25(32-37-27)20-12-23(29)21(13-22(20)28)26(35)30-10-9-24(33)34/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyUGBOSRVQWKYYHQ-UHFFFAOYSA-N
XLogP5.01
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 46932843
CID 46932843
CID 46829700
CID 46829700
CID 46829720
CID 46829720
CID 46829766
CID 46829766
CID 46829767
CID 46829767
CID 137644547
CID 137644547
CID 46829699
CID 46829699
CID 137385171
CID 137385171
CID 25255571
CID 25255571
CID 46932844
CID 46932844
CID 46940209
CID 46940209
CID 46940297
CID 46940297

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid (CID 58066251) is 3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid is COCc1cc(-c2nc(-c3cc(F)c(C(=O)NCCC(=O)O)cc3F)no2)ccc1-c1ccccc1C.
What is the InChIKey of 3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is UGBOSRVQWKYYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O5/c1-15-5-3-4-6-18(15)19-8-7-16(11-17(19)14-36-2)27-31-25(32-37-27)20-12-23(29)21(13-22(20)28)26(35)30-10-9-24(33)34/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,35)(H,33,34).
What are the key properties of 3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid?
3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 507.49 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58066251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).