2-[2-(2-aminoacetamido)acetamido]-3-methylpentanoic acid

• ChemBase ID: 102880
• Molecular Formular: C10H19N3O4
• Molecular Mass: 245.27556
• Monoisotopic Mass: 245.1375561
• SMILES: CCC(C)C(NC(=O)CNC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)NCC(=O)NC(C(CC)C)C(=O)O
• InChI: InChI=1S/C10H19N3O4/c1-3-6(2)9(10(16)17)13-8(15)5-12-7(14)4-11/h6,9H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)
• InChIKey: XMPXVJIDADUOQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)acetamido]-3-methylpentanoic acid
• IUPAC Traditional name: 2-[2-(2-aminoacetamido)acetamido]-3-methylpentanoic acid
• Synonyms: GLYCYLGLYCYL-L-ISOLEUCINE; GLY-GLY-ILE

Database IDs

• CAS Number: 69242-40-6
• PubChem SID: 162090212
• PubChem CID: 4182583

CALCULATED PROPERTIES

• Acid pKa: 3.7146199
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.7216196
• LogD (pH = 7.4): -3.8403978
• Log P: -3.7216494
• Molar Refractivity: 59.7009 cm^3
• Polarizability: 23.725344 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02104889

Crystalline