2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid

C15H20F3NO3S — CID 170769878

IUPAC2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid
SMILESCc1ccc(C(O)(CCSCCC(N)C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO3S/c1-10-2-4-11(5-3-10)14(22,15(16,17)18)7-9-23-8-6-12(19)13(20)21/h2-5,12,22H,6-9,19H2,1H3,(H,20,21)
InChIKeyQMUNMKCBDFPBTI-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.67
Rot. Bonds8

About 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid (PubChem CID 170769878) has the molecular formula C15H20F3NO3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid
PubChem CID170769878
Molecular FormulaC15H20F3NO3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid
SMILESCc1ccc(C(O)(CCSCCC(N)C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO3S/c1-10-2-4-11(5-3-10)14(22,15(16,17)18)7-9-23-8-6-12(19)13(20)21/h2-5,12,22H,6-9,19H2,1H3,(H,20,21)
InChIKeyQMUNMKCBDFPBTI-UHFFFAOYSA-N
XLogP2.67
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-{[4-(Hydroxymethyl)phenyl](diphenyl)methyl}-L-cysteine
CID 21144473
Alanine, 3-((beta-hydroxyphenethyl)thio)-, L-
CID 44153748
(3S,4E,6E)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3-(trifluoromethyl)octa-4,6-dienoic acid
CID 89298396
(E,3S,6R)-7-[(Z)-2-amino-4-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanyl-4-ethenyl-3,6-dimethyloct-4-enoic acid
CID 89298397
2-Amino-4-[3-[4-(3-chlorobuta-1,3-dien-2-yl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
CID 170769687
2-Amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid
CID 170769696
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[3-(2-hydroxypropan-2-yl)phenyl]phenyl]butyl]sulfonimidoyl]butanoic acid
CID 170769718
2-Amino-4-[4,4,4-trifluoro-3-[4-[3-(trifluoromethyl)buta-1,3-dien-2-yl]phenyl]butyl]sulfanylbutanoic acid
CID 170769735
2-Amino-4-(4,4,4-trifluoro-3-methyl-3-phenylbutyl)sulfanylbutanoic acid
CID 170769739
(2S)-2-amino-4-[[3-[3-cyano-4-(4-methylphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 170769780
(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoic acid
CID 170769781
2-Amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid
CID 170769805

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid (CID 170769878) is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid is Cc1ccc(C(O)(CCSCCC(N)C(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid?
The InChIKey is QMUNMKCBDFPBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3S/c1-10-2-4-11(5-3-10)14(22,15(16,17)18)7-9-23-8-6-12(19)13(20)21/h2-5,12,22H,6-9,19H2,1H3,(H,20,21).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid has a molecular weight of 351.39 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-methylphenyl)butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170769878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).