(2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid

C22H28F3N3O3 — CID 67646323

IUPAC(2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid
SMILESCCc1cc(C[C@H](N)C(=O)O)cc(C)c1OCCCNCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H28F3N3O3/c1-3-16-10-15(11-19(26)21(29)30)9-14(2)20(16)31-8-4-7-27-13-18-6-5-17(12-28-18)22(23,24)25/h5-6,9-10,12,19,27H,3-4,7-8,11,13,26H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyQVTSWKMCGIGTHS-IBGZPJMESA-N
MW439.48 g/mol
LogP3.48
Rot. Bonds11

About (2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid

(2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid (PubChem CID 67646323) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid
PubChem CID67646323
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name(2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid
SMILESCCc1cc(C[C@H](N)C(=O)O)cc(C)c1OCCCNCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H28F3N3O3/c1-3-16-10-15(11-19(26)21(29)30)9-14(2)20(16)31-8-4-7-27-13-18-6-5-17(12-28-18)22(23,24)25/h5-6,9-10,12,19,27H,3-4,7-8,11,13,26H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyQVTSWKMCGIGTHS-IBGZPJMESA-N
XLogP3.48
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid (CID 67646323) is (2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid is CCc1cc(C[C@H](N)C(=O)O)cc(C)c1OCCCNCc1ccc(C(F)(F)F)cn1.
What is the InChIKey of (2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid?
The InChIKey is QVTSWKMCGIGTHS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-3-16-10-15(11-19(26)21(29)30)9-14(2)20(16)31-8-4-7-27-13-18-6-5-17(12-28-18)22(23,24)25/h5-6,9-10,12,19,27H,3-4,7-8,11,13,26H2,1-2H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid?
(2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid has a molecular weight of 439.48 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 67646323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).