2-acetamido-3-methylbutanoic acid

• ChemBase ID: 102103
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: CC(C)C(NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)
• InChIKey: IHYJTAOFMMMOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-methylbutanoic acid
• IUPAC Traditional name: L-valine, N-acetyl-; DL-valine, N-acetyl-
• Synonyms: N-ACETYL-DL-VALINE; N-Acetyl-DL-valine; 2-Acetamido-3-methylbutanoic acid; Ac-DL-Val-OH; N-乙酰-DL-缬氨酸

Database IDs

• CAS Number: 3067-19-4
• EC Number: 221-321-4
• MDL Number: MFCD00066065
• Beilstein Number: 1723835
• PubChem SID: 162088125; 24844893
• PubChem CID: 227752

CALCULATED PROPERTIES

• Acid pKa: 4.112962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.273749
• LogD (pH = 7.4): -2.9631162
• Log P: 0.12763052
• Molar Refractivity: 38.9367 cm^3
• Polarizability: 15.423447 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°C; 147-149°C; 148 °C(lit.)

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Safety Statements: 22-24/25
• TSCA Listed: 否

Product Information

• Purity: ≥99.0% (T); 97%; 98%; 99+%
• Empirical Formula (Hill Notation): C7H13NO3

DETAILS

MP Biomedicals - 02100162

Crystalline