(2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C15H23F3N2O6S — CID 86736007

IUPAC(2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCC(CCCN)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N2O4S.C2HF3O2/c1-9(16)20-8-10(4-2-6-14)12(17)15-7-3-5-11(15)13(18)19;3-2(4,5)1(6)7/h10-11H,2-8,14H2,1H3,(H,18,19);(H,6,7)/t10?,11-;/m0./s1
InChIKeyOVZMVFQAUBBYCW-GQNCZFCYSA-N
MW416.42 g/mol
LogP1.33
Rot. Bonds7

About (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 86736007) has the molecular formula C15H23F3N2O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID86736007
Molecular FormulaC15H23F3N2O6S
Molecular Weight416.42 g/mol
Exact Mass416.12
IUPAC Name(2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCC(CCCN)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N2O4S.C2HF3O2/c1-9(16)20-8-10(4-2-6-14)12(17)15-7-3-5-11(15)13(18)19;3-2(4,5)1(6)7/h10-11H,2-8,14H2,1H3,(H,18,19);(H,6,7)/t10?,11-;/m0./s1
InChIKeyOVZMVFQAUBBYCW-GQNCZFCYSA-N
XLogP1.33
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 86736007) is (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)SCC(CCCN)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OVZMVFQAUBBYCW-GQNCZFCYSA-N. The full InChI is InChI=1S/C13H22N2O4S.C2HF3O2/c1-9(16)20-8-10(4-2-6-14)12(17)15-7-3-5-11(15)13(18)19;3-2(4,5)1(6)7/h10-11H,2-8,14H2,1H3,(H,18,19);(H,6,7)/t10?,11-;/m0./s1.
What are the key properties of (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 416.42 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86736007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).