2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid

C19H21F3N2O4S — CID 170769990

IUPAC2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(Oc2ccccc2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H21F3N2O4S/c20-19(21,22)18(27,9-11-29-10-8-15(23)17(25)26)16-7-6-14(12-24-16)28-13-4-2-1-3-5-13/h1-7,12,15,27H,8-11,23H2,(H,25,26)
InChIKeyGNOWBMCUDAIHPQ-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.55
Rot. Bonds10

About 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid (PubChem CID 170769990) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid
PubChem CID170769990
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(Oc2ccccc2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C19H21F3N2O4S/c20-19(21,22)18(27,9-11-29-10-8-15(23)17(25)26)16-7-6-14(12-24-16)28-13-4-2-1-3-5-13/h1-7,12,15,27H,8-11,23H2,(H,25,26)
InChIKeyGNOWBMCUDAIHPQ-UHFFFAOYSA-N
XLogP3.55
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid
CID 170770671
2-amino-4-[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid
CID 170770088
2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfanylbutanoic acid
CID 170770210
2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
CID 170769976
2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
CID 170770535
2-amino-4-[4,4,4-trifluoro-3-(5-phenoxy-2-pyridinyl)butyl]sulfinylbutanoic acid
CID 177219321
2-amino-4-(2-naphthalen-2-yloxyethylsulfanyl)butanoic acid
CID 60929137
2-amino-4-[3-[4-(2,4-dichlorophenyl)-2-fluorophenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
CID 170770177
2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid
CID 170770577
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[4,4,4-trifluoro-3-hydroxy-3-[5-[4-(2-hydroxypropan-2-yl)phenoxy]-2-pyridinyl]butyl]sulfonimidoyl]butanoate
CID 177219265
2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
CID 170770598
2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid
CID 170770656

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid (CID 170769990) is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid is NC(CCSCCC(O)(c1ccc(Oc2ccccc2)cn1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid?
The InChIKey is GNOWBMCUDAIHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4S/c20-19(21,22)18(27,9-11-29-10-8-15(23)17(25)26)16-7-6-14(12-24-16)28-13-4-2-1-3-5-13/h1-7,12,15,27H,8-11,23H2,(H,25,26).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid has a molecular weight of 430.45 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170769990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).