(2S)-2-[2-(2-aminoacetamido)acetamido]-4-methylpentanoic acid

• ChemBase ID: 287172
• Molecular Formular: C10H19N3O4
• Molecular Mass: 245.27556
• Monoisotopic Mass: 245.1375561
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)NCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C10H19N3O4/c1-6(2)3-7(10(16)17)13-9(15)5-12-8(14)4-11/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1
• InChIKey: XPJBQTCXPJNIFE-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-aminoacetamido)acetamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2-aminoacetamido)acetamido]-4-methylpentanoic acid
• Synonyms: (S)-2-(2-(2-Aminoacetamido)acetamido)-4-methylpentanoic acid

Database IDs

• CAS Number: 14857-82-0
• MDL Number: MFCD00067447
• PubChem SID: 180672703
• PubChem CID: 6992871

CALCULATED PROPERTIES

• Acid pKa: 3.718318
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.799573
• LogD (pH = 7.4): -3.9183025
• Log P: -3.799569
• Molar Refractivity: 59.7779 cm^3
• Polarizability: 23.725344 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%