2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid

C15H18F3N3O3S — CID 170769976

IUPAC2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1nc2ccccc2[nH]1)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F3N3O3S/c16-15(17,18)14(24,6-8-25-7-5-9(19)12(22)23)13-20-10-3-1-2-4-11(10)21-13/h1-4,9,24H,5-8,19H2,(H,20,21)(H,22,23)
InChIKeyCUPSFBDVZBPRSV-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.24
Rot. Bonds8

About 2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid

2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid (PubChem CID 170769976) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
PubChem CID170769976
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Name2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1nc2ccccc2[nH]1)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F3N3O3S/c16-15(17,18)14(24,6-8-25-7-5-9(19)12(22)23)13-20-10-3-1-2-4-11(10)21-13/h1-4,9,24H,5-8,19H2,(H,20,21)(H,22,23)
InChIKeyCUPSFBDVZBPRSV-UHFFFAOYSA-N
XLogP2.24
TPSA112.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-hydroxy-3-(5-phenoxy-2-pyridinyl)butyl]sulfanylbutanoic acid
CID 170769990
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
2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid
CID 170770656
2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid
CID 79235793
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 22272817
(2S)-2-amino-3-[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]propanoic acid
CID 58678286
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 170770110

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid (CID 170769976) is 2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid is NC(CCSCCC(O)(c1nc2ccccc2[nH]1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
The InChIKey is CUPSFBDVZBPRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c16-15(17,18)14(24,6-8-25-7-5-9(19)12(22)23)13-20-10-3-1-2-4-11(10)21-13/h1-4,9,24H,5-8,19H2,(H,20,21)(H,22,23).
What are the key properties of 2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid?
2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid has a molecular weight of 377.39 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid is sourced from PubChem (CID 170769976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).