2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid

C11H16F3N3O2S — CID 170770398

IUPAC2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid
SMILESNC(CCSCCC(n1cccn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H16F3N3O2S/c12-11(13,14)9(17-5-1-4-16-17)3-7-20-6-2-8(15)10(18)19/h1,4-5,8-9H,2-3,6-7,15H2,(H,18,19)
InChIKeyNTGIJOQXKOSSSU-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.91
Rot. Bonds8

About 2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid

2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid (PubChem CID 170770398) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid
PubChem CID170770398
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC Name2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid
SMILESNC(CCSCCC(n1cccn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H16F3N3O2S/c12-11(13,14)9(17-5-1-4-16-17)3-7-20-6-2-8(15)10(18)19/h1,4-5,8-9H,2-3,6-7,15H2,(H,18,19)
InChIKeyNTGIJOQXKOSSSU-UHFFFAOYSA-N
XLogP1.91
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-pyrazol-1-ylbutyl)sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid (CID 170770398) is 2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid is NC(CCSCCC(n1cccn1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid?
The InChIKey is NTGIJOQXKOSSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c12-11(13,14)9(17-5-1-4-16-17)3-7-20-6-2-8(15)10(18)19/h1,4-5,8-9H,2-3,6-7,15H2,(H,18,19).
What are the key properties of 2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid?
2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid has a molecular weight of 311.33 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4,4,4-trifluoro-3-pyrazol-1-ylbutyl)sulfanylbutanoic acid is sourced from PubChem (CID 170770398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).