(2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid

C15H21F3N2O5S — CID 54098205

IUPAC(2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(CCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H21F3N2O5S/c1-9(21)26-8-10(4-2-6-19-14(25)15(16,17)18)12(22)20-7-3-5-11(20)13(23)24/h10-11H,2-8H2,1H3,(H,19,25)(H,23,24)/t10?,11-/m0/s1
InChIKeyMYQNRRHMYCZFGP-DTIOYNMSSA-N
MW398.40 g/mol
LogP1.42
Rot. Bonds8

About (2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54098205) has the molecular formula C15H21F3N2O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is (2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54098205
Molecular FormulaC15H21F3N2O5S
Molecular Weight398.40 g/mol
Exact Mass398.11
IUPAC Name(2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(CCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H21F3N2O5S/c1-9(21)26-8-10(4-2-6-19-14(25)15(16,17)18)12(22)20-7-3-5-11(20)13(23)24/h10-11H,2-8H2,1H3,(H,19,25)(H,23,24)/t10?,11-/m0/s1
InChIKeyMYQNRRHMYCZFGP-DTIOYNMSSA-N
XLogP1.42
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 54098205) is (2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SCC(CCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MYQNRRHMYCZFGP-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H21F3N2O5S/c1-9(21)26-8-10(4-2-6-19-14(25)15(16,17)18)12(22)20-7-3-5-11(20)13(23)24/h10-11H,2-8H2,1H3,(H,19,25)(H,23,24)/t10?,11-/m0/s1.
What are the key properties of (2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 398.40 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(acetylsulfanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54098205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).