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

C28H32F3N3O3 — CID 150541010

IUPAC3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid
SMILESCC[C@H](C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2)cn1)Nc1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C28H32F3N3O3/c1-3-19(2)25(34-24-11-4-20(5-12-24)16-32-15-14-27(35)36)18-37-26-13-8-22(17-33-26)21-6-9-23(10-7-21)28(29,30)31/h4-13,17,19,25,32,34H,3,14-16,18H2,1-2H3,(H,35,36)/t19-,25+/m0/s1
InChIKeyIFWCOTIVQGMIFF-UQBPGWFLSA-N
MW515.58 g/mol
LogP6.24
Rot. Bonds13

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

3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid (PubChem CID 150541010) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid
PubChem CID150541010
Molecular FormulaC28H32F3N3O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Name3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid
SMILESCC[C@H](C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2)cn1)Nc1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C28H32F3N3O3/c1-3-19(2)25(34-24-11-4-20(5-12-24)16-32-15-14-27(35)36)18-37-26-13-8-22(17-33-26)21-6-9-23(10-7-21)28(29,30)31/h4-13,17,19,25,32,34H,3,14-16,18H2,1-2H3,(H,35,36)/t19-,25+/m0/s1
InChIKeyIFWCOTIVQGMIFF-UQBPGWFLSA-N
XLogP6.24
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid
CID 151298465
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
3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid
CID 146224314
3-[[4-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224503
3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
CID 135263848
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)-1-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224456
2-[[4-[[1-[[5-(2,4-difluorophenyl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]ethanesulfonic acid
CID 146224668
3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121063
5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 158375787
1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 155969626
5-[4-[[(2S,3S)-1-[3-fluoro-4-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
CID 152853397

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid (CID 150541010) is 3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid is CC[C@H](C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2)cn1)Nc1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid?
The InChIKey is IFWCOTIVQGMIFF-UQBPGWFLSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c1-3-19(2)25(34-24-11-4-20(5-12-24)16-32-15-14-27(35)36)18-37-26-13-8-22(17-33-26)21-6-9-23(10-7-21)28(29,30)31/h4-13,17,19,25,32,34H,3,14-16,18H2,1-2H3,(H,35,36)/t19-,25+/m0/s1.
What are the key properties of 3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid?
3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid has a molecular weight of 515.58 g/mol, XLogP of 6.24, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2S,3S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 150541010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).