2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid

C26H22F3N3O4 — CID 67172159

IUPAC2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid
SMILESCC(N)(CCc1ccc2c(c1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F)C(=O)O
InChIInChI=1S/C26H22F3N3O4/c1-25(30,24(33)34)12-11-14-7-9-17-16(13-14)8-10-18-20(17)31-36-23(18)21-19(26(27,28)29)22(35-32-21)15-5-3-2-4-6-15/h2-7,9,13H,8,10-12,30H2,1H3,(H,33,34)
InChIKeyHJNGPEXUUTVSJW-UHFFFAOYSA-N
MW497.47 g/mol
LogP5.52
Rot. Bonds6

About 2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid

2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid (PubChem CID 67172159) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid
PubChem CID67172159
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC Name2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid
SMILESCC(N)(CCc1ccc2c(c1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F)C(=O)O
InChIInChI=1S/C26H22F3N3O4/c1-25(30,24(33)34)12-11-14-7-9-17-16(13-14)8-10-18-20(17)31-36-23(18)21-19(26(27,28)29)22(35-32-21)15-5-3-2-4-6-15/h2-7,9,13H,8,10-12,30H2,1H3,(H,33,34)
InChIKeyHJNGPEXUUTVSJW-UHFFFAOYSA-N
XLogP5.52
TPSA115.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid?
The IUPAC name of 2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid (CID 67172159) is 2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid.
What is the SMILES notation for 2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid?
The canonical SMILES for 2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid is CC(N)(CCc1ccc2c(c1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid?
The InChIKey is HJNGPEXUUTVSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-25(30,24(33)34)12-11-14-7-9-17-16(13-14)8-10-18-20(17)31-36-23(18)21-19(26(27,28)29)22(35-32-21)15-5-3-2-4-6-15/h2-7,9,13H,8,10-12,30H2,1H3,(H,33,34).
What are the key properties of 2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid?
2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid has a molecular weight of 497.47 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]butanoic acid is sourced from PubChem (CID 67172159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).