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

C21H25ClF3N3O3 — CID 67647214

IUPAC(2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid
SMILESCc1cc(C[C@H](N)C(=O)O)cc(Cl)c1OCCCCNCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H25ClF3N3O3/c1-13-8-14(10-18(26)20(29)30)9-17(22)19(13)31-7-3-2-6-27-12-16-5-4-15(11-28-16)21(23,24)25/h4-5,8-9,11,18,27H,2-3,6-7,10,12,26H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyLHZUQWCHQFRAQH-SFHVURJKSA-N
MW459.90 g/mol
LogP3.97
Rot. Bonds11

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

(2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid (PubChem CID 67647214) has the molecular formula C21H25ClF3N3O3 and a molecular weight of 459.90 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid
PubChem CID67647214
Molecular FormulaC21H25ClF3N3O3
Molecular Weight459.90 g/mol
Exact Mass459.15
IUPAC Name(2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid
SMILESCc1cc(C[C@H](N)C(=O)O)cc(Cl)c1OCCCCNCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H25ClF3N3O3/c1-13-8-14(10-18(26)20(29)30)9-17(22)19(13)31-7-3-2-6-27-12-16-5-4-15(11-28-16)21(23,24)25/h4-5,8-9,11,18,27H,2-3,6-7,10,12,26H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyLHZUQWCHQFRAQH-SFHVURJKSA-N
XLogP3.97
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 53.97
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

(3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid
CID 57391109
2-Amino-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-methylpropanoic acid
CID 172437599
3-Chloro-4-[(5-trifluoromethylpyridin-2-yl)oxy]phenylacetic acid
CID 19082074
(2S)-4-[[2-chloro-4-(5-decyl-2-pyridinyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid
CID 54041260
3-Amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
CID 59384422
tert-butyl-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid
CID 67291211
tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid
CID 67291214
(2S)-2-amino-3-[3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]propoxy]phenyl]propanoic acid
CID 67646323
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid
CID 118286620
[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid
CID 118286622
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[6-(4-fluoro-3-propylphenyl)-3-pyridinyl]acetamide
CID 123296766
4-[3-Chloro-4-(1,1-difluorobut-2-enoxy)phenyl]pyridine-2-carboxylic acid
CID 123804093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid (CID 67647214) is (2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid is Cc1cc(C[C@H](N)C(=O)O)cc(Cl)c1OCCCCNCc1ccc(C(F)(F)F)cn1.
What is the InChIKey of (2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid?
The InChIKey is LHZUQWCHQFRAQH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25ClF3N3O3/c1-13-8-14(10-18(26)20(29)30)9-17(22)19(13)31-7-3-2-6-27-12-16-5-4-15(11-28-16)21(23,24)25/h4-5,8-9,11,18,27H,2-3,6-7,10,12,26H2,1H3,(H,29,30)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid?
(2S)-2-amino-3-[3-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid has a molecular weight of 459.90 g/mol, XLogP of 3.97, 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-chloro-5-methyl-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]butoxy]phenyl]propanoic acid is sourced from PubChem (CID 67647214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).