2-(2-{[2-(methylsulfanyl)ethyl]amino}acetamido)acetic acid

• ChemBase ID: 104301
• Molecular Formular: C7H14N2O3S
• Molecular Mass: 206.26266
• Monoisotopic Mass: 206.07251332
• SMILES: CSCCNCC(=O)NCC(=O)O
• Canonical SMILES: CSCCNCC(=O)NCC(=O)O
• InChI: InChI=1S/C7H14N2O3S/c1-13-3-2-8-4-6(10)9-5-7(11)12/h8H,2-5H2,1H3,(H,9,10)(H,11,12)
• InChIKey: GWZNFQOWSRJOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(methylsulfanyl)ethyl]amino}acetamido)acetic acid
• IUPAC Traditional name: (2-{[2-(methylsulfanyl)ethyl]amino}acetamido)acetic acid
• Synonyms: MET-GLY

Database IDs

• CAS Number: 14486-03-4
• PubChem SID: 162091672
• PubChem CID: 84472

CALCULATED PROPERTIES

• Acid pKa: 3.510238
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5020604
• LogD (pH = 7.4): -3.5278666
• Log P: -3.5003982
• Molar Refractivity: 50.7074 cm^3
• Polarizability: 20.014772 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02155376

Crystalline