2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene}amino)acetic acid

• ChemBase ID: 102564
• Molecular Formular: C10H19N3O4
• Molecular Mass: 245.27556
• Monoisotopic Mass: 245.1375561
• SMILES: CC(C)CC(/N=C(\O)/CN)/C(=N/CC(=O)O)/O
• Canonical SMILES: NC/C(=N/C(/C(=N/CC(=O)O)/O)CC(C)C)/O
• InChI: InChI=1S/C10H19N3O4/c1-6(2)3-7(13-8(14)4-11)10(17)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)
• InChIKey: CCBIBMKQNXHNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene}amino)acetic acid
• IUPAC Traditional name: ({2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene}amino)acetic acid
• Synonyms: L-Leucyl-glycyl-glycine; LEU-GLY-GLY

Database IDs

• CAS Number: 2576-67-2
• EC Number: 214-698-1
• PubChem SID: 162090195
• PubChem CID: 259586

CALCULATED PROPERTIES

• Acid pKa: 4.056189
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.6356685
• LogD (pH = 7.4): -5.59304
• Log P: -2.3641562
• Molar Refractivity: 60.8213 cm^3
• Polarizability: 23.644014 Å^3
• Polar Surface Area: 128.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true