(2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C12H17F3N2O4S — CID 15280526

IUPAC(2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H](CS)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H17F3N2O4S/c1-6(16-9(18)7(5-22)12(13,14)15)10(19)17-4-2-3-8(17)11(20)21/h6-8,22H,2-5H2,1H3,(H,16,18)(H,20,21)/t6-,7-,8-/m0/s1
InChIKeyOLGQTEZJXYPBFR-FXQIFTODSA-N
MW342.34 g/mol
LogP0.68
Rot. Bonds5

About (2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 15280526) has the molecular formula C12H17F3N2O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID15280526
Molecular FormulaC12H17F3N2O4S
Molecular Weight342.34 g/mol
Exact Mass342.09
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H](CS)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H17F3N2O4S/c1-6(16-9(18)7(5-22)12(13,14)15)10(19)17-4-2-3-8(17)11(20)21/h6-8,22H,2-5H2,1H3,(H,16,18)(H,20,21)/t6-,7-,8-/m0/s1
InChIKeyOLGQTEZJXYPBFR-FXQIFTODSA-N
XLogP0.68
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 15280526) is (2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@H](CS)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OLGQTEZJXYPBFR-FXQIFTODSA-N. The full InChI is InChI=1S/C12H17F3N2O4S/c1-6(16-9(18)7(5-22)12(13,14)15)10(19)17-4-2-3-8(17)11(20)21/h6-8,22H,2-5H2,1H3,(H,16,18)(H,20,21)/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 342.34 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15280526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).