(2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid

C10H16F3NO3S — CID 54438224

IUPAC(2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(CS)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3S/c1-2-3-4-7(9(16)17)14-8(15)6(5-18)10(11,12)13/h6-7,18H,2-5H2,1H3,(H,14,15)(H,16,17)/t6?,7-/m0/s1
InChIKeyWMFPJTGZCYMVEN-MLWJPKLSSA-N
MW287.30 g/mol
LogP1.85
Rot. Bonds7

About (2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid

(2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid (PubChem CID 54438224) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is (2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid
PubChem CID54438224
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name(2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(CS)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3S/c1-2-3-4-7(9(16)17)14-8(15)6(5-18)10(11,12)13/h6-7,18H,2-5H2,1H3,(H,14,15)(H,16,17)/t6?,7-/m0/s1
InChIKeyWMFPJTGZCYMVEN-MLWJPKLSSA-N
XLogP1.85
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid (CID 54438224) is (2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)C(CS)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid?
The InChIKey is WMFPJTGZCYMVEN-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-2-3-4-7(9(16)17)14-8(15)6(5-18)10(11,12)13/h6-7,18H,2-5H2,1H3,(H,14,15)(H,16,17)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid?
(2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid has a molecular weight of 287.30 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 54438224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).