2-{2-[(2R)-2-amino-4-methylpentanamido]acetamido}acetic acid

• ChemBase ID: 104235
• Molecular Formular: C10H19N3O4
• Molecular Mass: 245.27556
• Monoisotopic Mass: 245.1375561
• SMILES: CC(C)C[C@@H](N)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)NCC(=O)O)N)C
• InChI: InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m1/s1
• InChIKey: VWHGTYCRDRBSFI-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2R)-2-amino-4-methylpentanamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[(2R)-2-amino-4-methylpentanamido]acetamido}acetic acid
• Synonyms: D-LEU-GLY-GLY

Database IDs

• CAS Number: 18625-22-4
• EC Number: 242-457-0
• PubChem SID: 162091636
• PubChem CID: 87731

CALCULATED PROPERTIES

• Acid pKa: 3.3893163
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.800059
• LogD (pH = 7.4): -3.8658917
• Log P: -3.800221
• 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

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155200

Crystalline