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

C20H22F3NO3S — CID 170769805

IUPAC2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1cccc(-c2ccccc2)c1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H22F3NO3S/c21-20(22,23)19(27,10-12-28-11-9-17(24)18(25)26)16-8-4-7-15(13-16)14-5-2-1-3-6-14/h1-8,13,17,27H,9-12,24H2,(H,25,26)
InChIKeySZSKUDVWTMPUNP-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.03
Rot. Bonds9

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

2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid (PubChem CID 170769805) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid
PubChem CID170769805
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1cccc(-c2ccccc2)c1)C(F)(F)F)C(=O)O
InChIInChI=1S/C20H22F3NO3S/c21-20(22,23)19(27,10-12-28-11-9-17(24)18(25)26)16-8-4-7-15(13-16)14-5-2-1-3-6-14/h1-8,13,17,27H,9-12,24H2,(H,25,26)
InChIKeySZSKUDVWTMPUNP-UHFFFAOYSA-N
XLogP4.03
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid (CID 170769805) is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid is NC(CCSCCC(O)(c1cccc(-c2ccccc2)c1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid?
The InChIKey is SZSKUDVWTMPUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S/c21-20(22,23)19(27,10-12-28-11-9-17(24)18(25)26)16-8-4-7-15(13-16)14-5-2-1-3-6-14/h1-8,13,17,27H,9-12,24H2,(H,25,26).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(3-phenylphenyl)butyl]sulfanylbutanoic acid has a molecular weight of 413.46 g/mol, XLogP of 4.03, 9 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-(3-phenylphenyl)butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170769805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).