2-[2-(2-amino-3-methylbutanamido)acetamido]acetic acid

• ChemBase ID: 102839
• Molecular Formular: C9H17N3O4
• Molecular Mass: 231.24898
• Monoisotopic Mass: 231.12190604
• SMILES: CC(C)C(N)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: NC(C(=O)NCC(=O)NCC(=O)O)C(C)C
• InChI: InChI=1S/C9H17N3O4/c1-5(2)8(10)9(16)12-3-6(13)11-4-7(14)15/h5,8H,3-4,10H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)
• InChIKey: PIFJAFRUVWZRKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-3-methylbutanamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(2-amino-3-methylbutanamido)acetamido]acetic acid
• Synonyms: VAL-GLY-GLY

Database IDs

• CAS Number: 21835-35-8
• PubChem SID: 162090304
• PubChem CID: 295552

CALCULATED PROPERTIES

• Acid pKa: 3.264392
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.1663585
• LogD (pH = 7.4): -4.2219496
• Log P: -4.1666408
• 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

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02103237

Purity: 99%
Crystalline