(2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid

C24H24F3N2O3S+ — CID 70282800

IUPAC(2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid
SMILESCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(CSC)[C@H](N[n+]1ccccc1)C(=O)O
InChIInChI=1S/C24H23F3N2O3S/c1-32-21-11-8-17(16-6-9-18(10-7-16)24(25,26)27)14-19(21)20(15-33-2)22(23(30)31)28-29-12-4-3-5-13-29/h3-14,20,22,28H,15H2,1-2H3/p+1/t20?,22-/m0/s1
InChIKeyXZBAOFBYXUNHJY-IAXKEJLGSA-O
MW477.53 g/mol
LogP4.81
Rot. Bonds9

About (2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid

(2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid (PubChem CID 70282800) has the molecular formula C24H24F3N2O3S+ and a molecular weight of 477.53 g/mol. Its IUPAC name is (2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid
PubChem CID70282800
Molecular FormulaC24H24F3N2O3S+
Molecular Weight477.53 g/mol
Exact Mass477.15
IUPAC Name(2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid
SMILESCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(CSC)[C@H](N[n+]1ccccc1)C(=O)O
InChIInChI=1S/C24H23F3N2O3S/c1-32-21-11-8-17(16-6-9-18(10-7-16)24(25,26)27)14-19(21)20(15-33-2)22(23(30)31)28-29-12-4-3-5-13-29/h3-14,20,22,28H,15H2,1-2H3/p+1/t20?,22-/m0/s1
InChIKeyXZBAOFBYXUNHJY-IAXKEJLGSA-O
XLogP4.81
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl chloride
CID 86032170
2,2,2-trifluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanol
CID 83949728
2-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetic acid
CID 118813097
1-[2-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]piperidine-2,6-dione
CID 70285470
5-[2-methoxy-5-(trifluoromethyl)phenyl]hexan-2-one
CID 83921024
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272702
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469
N-pyrazin-1-ium-1-yl-3-[4-(trifluoromethyl)phenyl]benzamide
CID 166006262
2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 91671383
N-[2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)phenyl]propyl]acetamide
CID 170831338
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 9048385

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid?
The IUPAC name of (2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid (CID 70282800) is (2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid.
What is the SMILES notation for (2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid?
The canonical SMILES for (2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid is COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(CSC)[C@H](N[n+]1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid?
The InChIKey is XZBAOFBYXUNHJY-IAXKEJLGSA-O. The full InChI is InChI=1S/C24H23F3N2O3S/c1-32-21-11-8-17(16-6-9-18(10-7-16)24(25,26)27)14-19(21)20(15-33-2)22(23(30)31)28-29-12-4-3-5-13-29/h3-14,20,22,28H,15H2,1-2H3/p+1/t20?,22-/m0/s1.
What are the key properties of (2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid?
(2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid has a molecular weight of 477.53 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylsulfanyl-2-(pyridin-1-ium-1-ylamino)butanoic acid is sourced from PubChem (CID 70282800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).