1-(3-Mercapto-2-Methyl-Propionyl)-Pyrrolidine-2-Carboxylic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

N-acyl-alpha amino acids

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 1.02 ALOGPS
logS -1.7 ALOGPS
Water Solubility 4.52e+00 g/l ALOGPS
logP 0.73 ChemAxon
IUPAC Name (2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid ChemAxon
Traditional IUPAC Name (2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid ChemAxon
Molecular Weight 217.285 ChemAxon
Monoisotopic Weight 217.077264041 ChemAxon
SMILES [H][C@](C)(CS)C(=O)N1CCC[C@@]1([H])C(O)=O ChemAxon
Molecular Formula C9H15NO3S ChemAxon
InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m0/s1 ChemAxon
InChIKey InChIKey=FAKRSMQSSFJEIM-BQBZGAKWSA-N ChemAxon
Polar Surface Area (PSA) 57.61 ChemAxon
Refractivity 54.63 ChemAxon
Polarizability 22.09 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 4.02 ChemAxon
pKa (strongest basic) -1.2 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Angiotensin-converting enzyme : in Human
  • FEZ-1 protein : in Fluoribacter gormanii
  • Carbapenem-hydrolyzing beta-lactamase BlaB-1 : in Chryseobacterium meningosepticum
  • Metallo-beta-lactamase L1 : in Pseudomonas maltophilia
  • Beta-lactamase : in Aeromonas hydrophila
  • Organic hydroperoxide resistance protein, putative : in Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)