3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid

C24H25F3N4O4 — CID 146236820

IUPAC3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
SMILESCCC(C)[C@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C24H25F3N4O4/c1-3-14(2)20(29-18-10-8-16(9-11-18)21(34)28-13-12-19(32)33)15-4-6-17(7-5-15)22-30-31-23(35-22)24(25,26)27/h4-11,14,20,29H,3,12-13H2,1-2H3,(H,28,34)(H,32,33)/t14?,20-/m0/s1
InChIKeyJNCYMUYVAPGXIX-LGTGAQBVSA-N
MW490.48 g/mol
LogP5.16
Rot. Bonds10

About 3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid (PubChem CID 146236820) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
PubChem CID146236820
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
SMILESCCC(C)[C@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nnc(C(F)(F)F)o2)cc1
InChIInChI=1S/C24H25F3N4O4/c1-3-14(2)20(29-18-10-8-16(9-11-18)21(34)28-13-12-19(32)33)15-4-6-17(7-5-15)22-30-31-23(35-22)24(25,26)27/h4-11,14,20,29H,3,12-13H2,1-2H3,(H,28,34)(H,32,33)/t14?,20-/m0/s1
InChIKeyJNCYMUYVAPGXIX-LGTGAQBVSA-N
XLogP5.16
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 146236698
3-[[4-[[(1R)-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]amino]benzoyl]amino]propanoic acid
CID 146236718
5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-2-methylbutyl]amino]phenyl]-5-oxopentanoic acid
CID 152991178
3-[[4-[[(1S)-1-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146224432
3-[[4-[[(2S)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224456
3-[[4-[[1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224462
ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate
CID 146250208
ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate
CID 146250382
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
5-oxo-5-[4-[1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentylamino]phenyl]pentanoic acid
CID 157078299
3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146236732
3-[[4-[[(2R)-1-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224686

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid (CID 146236820) is 3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid is CCC(C)[C@H](Nc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2nnc(C(F)(F)F)o2)cc1.
What is the InChIKey of 3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is JNCYMUYVAPGXIX-LGTGAQBVSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-3-14(2)20(29-18-10-8-16(9-11-18)21(34)28-13-12-19(32)33)15-4-6-17(7-5-15)22-30-31-23(35-22)24(25,26)27/h4-11,14,20,29H,3,12-13H2,1-2H3,(H,28,34)(H,32,33)/t14?,20-/m0/s1.
What are the key properties of 3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 490.48 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146236820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).