(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate

C15H21F3N2O5S — CID 88629603

IUPAC(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate
SMILESCC(=O)SCC(CCCN)C(=O)N1CCC[C@H]1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C15H21F3N2O5S/c1-9(21)26-8-10(4-2-6-19)12(22)20-7-3-5-11(20)13(23)25-14(24)15(16,17)18/h10-11H,2-8,19H2,1H3/t10?,11-/m0/s1
InChIKeyVAOAIALPTTVRIN-DTIOYNMSSA-N
MW398.40 g/mol
LogP1.24
Rot. Bonds7

About (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate

(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate (PubChem CID 88629603) has the molecular formula C15H21F3N2O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate
PubChem CID88629603
Molecular FormulaC15H21F3N2O5S
Molecular Weight398.40 g/mol
Exact Mass398.11
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate
SMILESCC(=O)SCC(CCCN)C(=O)N1CCC[C@H]1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C15H21F3N2O5S/c1-9(21)26-8-10(4-2-6-19)12(22)20-7-3-5-11(20)13(23)25-14(24)15(16,17)18/h10-11H,2-8,19H2,1H3/t10?,11-/m0/s1
InChIKeyVAOAIALPTTVRIN-DTIOYNMSSA-N
XLogP1.24
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S)-4-acetylsulfanyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetate
CID 10787920
(2S)-1-[(2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15280524
(2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15280525
tert-butyl (2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylate
CID 53967065
1-[2-Acetylthiomethyl-5-(trifluoroacetylamino)pentanoyl]-L-proline
CID 54098205
N-(3-acetylthio-2-trifluoromethylpropanoyl)-L-proline tertbutyl ester
CID 54253056
(2S)-1-[2-[[(2S)-2-aminohexanoyl]sulfanylmethyl]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylic acid
CID 54382683
(2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid
CID 54437978
1-(2-acetylthiomethyl-5-aminopentanoyl)-L-proline trifluoroacetate
CID 86736007
(2,2,2-Trifluoroacetyl) 1-[2-(2-acetamidoethylsulfanyl)ethyl]-4-ethenylpyrrolidine-2-carboxylate
CID 88030184
(2,2,2-Trifluoroacetyl) 1-[2-(2-acetamidopropylsulfanyl)ethyl]-4-ethenylpyrrolidine-2-carboxylate
CID 88030640
(2S)-1-[(2S)-2-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 88139008

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate (CID 88629603) is (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate is CC(=O)SCC(CCCN)C(=O)N1CCC[C@H]1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VAOAIALPTTVRIN-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H21F3N2O5S/c1-9(21)26-8-10(4-2-6-19)12(22)20-7-3-5-11(20)13(23)25-14(24)15(16,17)18/h10-11H,2-8,19H2,1H3/t10?,11-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate?
(2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 398.40 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 88629603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).