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

C15H17F6NO3S — CID 170769696

IUPAC2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(C(F)(F)F)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H17F6NO3S/c16-14(17,18)10-3-1-9(2-4-10)13(25,15(19,20)21)6-8-26-7-5-11(22)12(23)24/h1-4,11,25H,5-8,22H2,(H,23,24)
InChIKeyDQEBXHPVSDHMCS-UHFFFAOYSA-N
MW405.36 g/mol
LogP3.38
Rot. Bonds8

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

2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid (PubChem CID 170769696) has the molecular formula C15H17F6NO3S and a molecular weight of 405.36 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid
PubChem CID170769696
Molecular FormulaC15H17F6NO3S
Molecular Weight405.36 g/mol
Exact Mass405.08
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(C(F)(F)F)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H17F6NO3S/c16-14(17,18)10-3-1-9(2-4-10)13(25,15(19,20)21)6-8-26-7-5-11(22)12(23)24/h1-4,11,25H,5-8,22H2,(H,23,24)
InChIKeyDQEBXHPVSDHMCS-UHFFFAOYSA-N
XLogP3.38
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.38
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-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid (CID 170769696) is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid is NC(CCSCCC(O)(c1ccc(C(F)(F)F)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid?
The InChIKey is DQEBXHPVSDHMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6NO3S/c16-14(17,18)10-3-1-9(2-4-10)13(25,15(19,20)21)6-8-26-7-5-11(22)12(23)24/h1-4,11,25H,5-8,22H2,(H,23,24).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid has a molecular weight of 405.36 g/mol, XLogP of 3.38, 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-(trifluoromethyl)phenyl]butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170769696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).