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

C16H19F3N2O2S — CID 170770656

IUPAC2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(c1c[nH]c2ccccc12)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H19F3N2O2S/c17-16(18,19)12(5-7-24-8-6-13(20)15(22)23)11-9-21-14-4-2-1-3-10(11)14/h1-4,9,12-13,21H,5-8,20H2,(H,22,23)
InChIKeyDWIDHSPCTNIIKG-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.74
Rot. Bonds8

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

2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid (PubChem CID 170770656) has the molecular formula C16H19F3N2O2S and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid
PubChem CID170770656
Molecular FormulaC16H19F3N2O2S
Molecular Weight360.40 g/mol
Exact Mass360.11
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(c1c[nH]c2ccccc12)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H19F3N2O2S/c17-16(18,19)12(5-7-24-8-6-13(20)15(22)23)11-9-21-14-4-2-1-3-10(11)14/h1-4,9,12-13,21H,5-8,20H2,(H,22,23)
InChIKeyDWIDHSPCTNIIKG-UHFFFAOYSA-N
XLogP3.74
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
4-amino-4-(1H-indol-3-yl)butanoic acid
CID 82614837
propyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 15364989
2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 15364996
2-amino-4-[4,4,4-trifluoro-3-[4-(2-hydroxyphenyl)phenyl]butyl]sulfanylbutanoic acid;ethane
CID 170770392
(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethanamine
CID 42553559
propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 40521954
(4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one
CID 11211598
2-amino-4-[4,4,4-trifluoro-3-(4-prop-1-en-2-ylphenyl)butyl]sulfanylbutanoic acid
CID 170770188
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid (CID 170770656) is 2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid is NC(CCSCCC(c1c[nH]c2ccccc12)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid?
The InChIKey is DWIDHSPCTNIIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2S/c17-16(18,19)12(5-7-24-8-6-13(20)15(22)23)11-9-21-14-4-2-1-3-10(11)14/h1-4,9,12-13,21H,5-8,20H2,(H,22,23).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid has a molecular weight of 360.40 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).