1-Menaphthyl Glutathione Conjugate

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as gamma-glutamyl peptides. These are oligo- and polypeptides consisting of any C-terminal alpha peptide having a gamma-glutamyl residue attached at the N alpha-position.

Gamma-glutamyl peptides

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP -0.98 ALOGPS
logS -4.6 ALOGPS
Water Solubility 1.04e-02 g/l ALOGPS
logP -1.9 ChemAxon
IUPAC Name (2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-[(naphthalen-1-ylmethyl)sulfanyl]ethyl]carbamoyl}butanoic acid ChemAxon
Traditional IUPAC Name (2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-[(naphthalen-1-ylmethyl)sulfanyl]ethyl]carbamoyl}butanoic acid ChemAxon
Molecular Weight 447.505 ChemAxon
Monoisotopic Weight 447.146406237 ChemAxon
SMILES N[C@@H](CCC(=O)N[C@H](CSCC1=CC=CC2=C1C=CC=C2)C(=O)NCC(O)=O)C(O)=O ChemAxon
Molecular Formula C21H25N3O6S ChemAxon
InChI InChI=1S/C21H25N3O6S/c22-16(21(29)30)8-9-18(25)24-17(20(28)23-10-19(26)27)12-31-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16-17H,8-12,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t16-,17+/m0/s1 ChemAxon
InChIKey InChIKey=IHZCIRSQSFPOLH-DLBZAZTESA-N ChemAxon
Polar Surface Area (PSA) 158.82 ChemAxon
Refractivity 114.88 ChemAxon
Polarizability 46.07 ChemAxon
Rotatable Bond Count 12 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 1.81 ChemAxon
pKa (strongest basic) 9.31 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon