3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid

C25H29F3N4O5 — CID 151651392

IUPAC3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid
SMILESCCC(C)[C@@H](COc1nnc(-c2ccc(OC(F)(F)F)cc2)o1)Nc1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C25H29F3N4O5/c1-3-16(2)21(30-19-8-4-17(5-9-19)14-29-13-12-22(33)34)15-35-24-32-31-23(36-24)18-6-10-20(11-7-18)37-25(26,27)28/h4-11,16,21,29-30H,3,12-15H2,1-2H3,(H,33,34)/t16?,21-/m1/s1
InChIKeyQUOWVNRPVUURDY-CAWMZFRYSA-N
MW522.52 g/mol
LogP5.11
Rot. Bonds14

About 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid

3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid (PubChem CID 151651392) has the molecular formula C25H29F3N4O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid
PubChem CID151651392
Molecular FormulaC25H29F3N4O5
Molecular Weight522.52 g/mol
Exact Mass522.21
IUPAC Name3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid
SMILESCCC(C)[C@@H](COc1nnc(-c2ccc(OC(F)(F)F)cc2)o1)Nc1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C25H29F3N4O5/c1-3-16(2)21(30-19-8-4-17(5-9-19)14-29-13-12-22(33)34)15-35-24-32-31-23(36-24)18-6-10-20(11-7-18)37-25(26,27)28/h4-11,16,21,29-30H,3,12-15H2,1-2H3,(H,33,34)/t16?,21-/m1/s1
InChIKeyQUOWVNRPVUURDY-CAWMZFRYSA-N
XLogP5.11
TPSA118.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid with MolForge

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Related Compounds

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
3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid
CID 150541010
3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid
CID 151298465
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
N-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 32509192
3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121063
N,N-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 60926600
N-propyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 61059305
3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
CID 146236820
(2R)-3-[[4-[[(2S,3S)-1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylpentan-2-yl]amino]phenyl]methylamino]-2-hydroxypropanoic acid
CID 151834711
3-[[4-(trifluoromethoxy)phenyl]methylamino]pentanoic acid
CID 134162198

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid (CID 151651392) is 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid is CCC(C)[C@@H](COc1nnc(-c2ccc(OC(F)(F)F)cc2)o1)Nc1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid?
The InChIKey is QUOWVNRPVUURDY-CAWMZFRYSA-N. The full InChI is InChI=1S/C25H29F3N4O5/c1-3-16(2)21(30-19-8-4-17(5-9-19)14-29-13-12-22(33)34)15-35-24-32-31-23(36-24)18-6-10-20(11-7-18)37-25(26,27)28/h4-11,16,21,29-30H,3,12-15H2,1-2H3,(H,33,34)/t16?,21-/m1/s1.
What are the key properties of 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid?
3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid has a molecular weight of 522.52 g/mol, XLogP of 5.11, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 151651392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).