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

• ChemBase ID: 108227
• Molecular Formular: C9H17N3O4
• Molecular Mass: 231.24898
• Monoisotopic Mass: 231.12190604
• SMILES: CC(C)C(NC(=O)CNC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)NCC(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C9H17N3O4/c1-5(2)8(9(15)16)12-7(14)4-11-6(13)3-10/h5,8H,3-4,10H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)
• InChIKey: OLPPXYMMIARYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)acetamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[2-(2-aminoacetamido)acetamido]-3-methylbutanoic acid
• Synonyms: GLYCYLGLYCYL-DL-VALINE

Database IDs

• CAS Number: 17343-00-9
• PubChem SID: 162094020
• PubChem CID: 86550

CALCULATED PROPERTIES

• Acid pKa: 3.6465275
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.1661963
• LogD (pH = 7.4): -4.2857966
• Log P: -4.166802
• Molar Refractivity: 55.0999 cm^3
• Polarizability: 21.90553 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206559

MP Biomedicals Rare Chemical collection