2-[2-(2-aminoacetamido)-N-methylacetamido]acetic acid

• ChemBase ID: 104810
• Molecular Formular: C7H13N3O4
• Molecular Mass: 203.19582
• Monoisotopic Mass: 203.09060591
• SMILES: CN(CC(=O)O)C(=O)CNC(=O)CN
• Canonical SMILES: CN(C(=O)CNC(=O)CN)CC(=O)O
• InChI: InChI=1S/C7H13N3O4/c1-10(4-7(13)14)6(12)3-9-5(11)2-8/h2-4,8H2,1H3,(H,9,11)(H,13,14)
• InChIKey: WTUVOOODVFIARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)-N-methylacetamido]acetic acid
• IUPAC Traditional name: [2-(2-aminoacetamido)-N-methylacetamido]acetic acid
• Synonyms: GLY-GLY-SAR

Database IDs

• CAS Number: 38937-80-3
• PubChem SID: 162092275
• PubChem CID: 333408

CALCULATED PROPERTIES

• Acid pKa: 3.5299785
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.3987913
• LogD (pH = 7.4): -5.5195365
• Log P: -5.400198
• Molar Refractivity: 46.5071 cm^3
• Polarizability: 18.278008 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02157256

Crystalline