2-amino-3-({1-[(carboxymethyl)carbamoyl]-2-[(diethylcarbamoyl)sulfinyl]ethyl}carbamoyl)propanoic acid

• ChemBase ID: 167322
• Molecular Formular: C14H24N4O8S
• Molecular Mass: 408.42736
• Monoisotopic Mass: 408.13148475
• SMILES: NC(CC(=O)NC(C(=O)NCC(=O)O)CS(=O)C(=O)N(CC)CC)C(=O)O
• Canonical SMILES: CCN(C(=O)S(=O)CC(C(=O)NCC(=O)O)NC(=O)CC(C(=O)O)N)CC
• InChI: InChI=1S/C14H24N4O8S/c1-3-18(4-2)14(25)27(26)7-9(12(22)16-6-11(20)21)17-10(19)5-8(15)13(23)24/h8-9H,3-7,15H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)
• InChIKey: DRAAJCHXTUZVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-({1-[(carboxymethyl)carbamoyl]-2-[(diethylcarbamoyl)sulfinyl]ethyl}carbamoyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-{[1-(carboxymethylcarbamoyl)-2-(diethylcarbamoylsulfinyl)ethyl]carbamoyl}propanoic acid
• Synonyms: S-(N,N-Diethylcarbamoyl)glutathione Sulfoxide

Database IDs

• PubChem SID: 162261455
• PubChem CID: 4651736

CALCULATED PROPERTIES

• Acid pKa: 1.4135432
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -8.206915
• LogD (pH = 7.4): -9.372652
• Log P: -5.9654264
• Molar Refractivity: 93.2771 cm^3
• Polarizability: 36.692726 Å^3
• Polar Surface Area: 196.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly Soluble in Methanol
• Apperance: White Crystalline Solid
• Melting Point: 92°C dec.