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

C27H30F3N3O3 — CID 151298465

IUPAC3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid
SMILESCC(C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)Nc1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C27H30F3N3O3/c1-18(2)25(33-22-8-3-19(4-9-22)15-31-14-13-26(34)35)17-36-23-10-5-20(6-11-23)24-12-7-21(16-32-24)27(28,29)30/h3-12,16,18,25,31,33H,13-15,17H2,1-2H3,(H,34,35)/t25-/m1/s1
InChIKeyOBXKPUKYKDABBY-RUZDIDTESA-N
MW501.55 g/mol
LogP5.85
Rot. Bonds12

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

3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid (PubChem CID 151298465) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid
PubChem CID151298465
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid
SMILESCC(C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)Nc1ccc(CNCCC(=O)O)cc1
InChIInChI=1S/C27H30F3N3O3/c1-18(2)25(33-22-8-3-19(4-9-22)15-31-14-13-26(34)35)17-36-23-10-5-20(6-11-23)24-12-7-21(16-32-24)27(28,29)30/h3-12,16,18,25,31,33H,13-15,17H2,1-2H3,(H,34,35)/t25-/m1/s1
InChIKeyOBXKPUKYKDABBY-RUZDIDTESA-N
XLogP5.85
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]oxy]pentan-2-yl]amino]phenyl]methylamino]propanoic acid
CID 151651392
3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121063
3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 135263729
N-[(2R)-3-methyl-1-phenoxybutan-2-yl]-4-(trifluoromethyl)aniline
CID 66969217
3-[[4-[3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propoxy]benzoyl]amino]propanoic acid
CID 67484209
3-[[4-[[1-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224443
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
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid
CID 66853305
3-[[4-[[1-[4-[2-chloro-4-(dimethylamino)phenyl]phenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224063
methyl 3-[[4-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoate
CID 67343522

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid (CID 151298465) is 3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid is CC(C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)Nc1ccc(CNCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid?
The InChIKey is OBXKPUKYKDABBY-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-18(2)25(33-22-8-3-19(4-9-22)15-31-14-13-26(34)35)17-36-23-10-5-20(6-11-23)24-12-7-21(16-32-24)27(28,29)30/h3-12,16,18,25,31,33H,13-15,17H2,1-2H3,(H,34,35)/t25-/m1/s1.
What are the key properties of 3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid?
3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid has a molecular weight of 501.55 g/mol, XLogP of 5.85, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 151298465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).