4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid

C14H16F3NO3S — CID 19938465

IUPAC4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid
SMILESO=C(O)CC(Cc1ccccc1)NC(=O)C(CS)C(F)(F)F
InChIInChI=1S/C14H16F3NO3S/c15-14(16,17)11(8-22)13(21)18-10(7-12(19)20)6-9-4-2-1-3-5-9/h1-5,10-11,22H,6-8H2,(H,18,21)(H,19,20)
InChIKeyOWKGDPBRJQGSTN-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.30
Rot. Bonds7

About 4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid

4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid (PubChem CID 19938465) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid
PubChem CID19938465
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid
SMILESO=C(O)CC(Cc1ccccc1)NC(=O)C(CS)C(F)(F)F
InChIInChI=1S/C14H16F3NO3S/c15-14(16,17)11(8-22)13(21)18-10(7-12(19)20)6-9-4-2-1-3-5-9/h1-5,10-11,22H,6-8H2,(H,18,21)(H,19,20)
InChIKeyOWKGDPBRJQGSTN-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.30
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 4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid?
The IUPAC name of 4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid (CID 19938465) is 4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid is O=C(O)CC(Cc1ccccc1)NC(=O)C(CS)C(F)(F)F.
What is the InChIKey of 4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid?
The InChIKey is OWKGDPBRJQGSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c15-14(16,17)11(8-22)13(21)18-10(7-12(19)20)6-9-4-2-1-3-5-9/h1-5,10-11,22H,6-8H2,(H,18,21)(H,19,20).
What are the key properties of 4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid?
4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid has a molecular weight of 335.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 19938465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).