(2R)-2-acetamido-3-methylbutanoic acid

• ChemBase ID: 59185
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: [C@@H](C(=O)O)(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H](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)/t6-/m1/s1
• InChIKey: IHYJTAOFMMMOPX-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-3-methylbutanoic acid
• IUPAC Traditional name: D-valine, N-acetyl-
• Synonyms: (R)-2-acetamido-3-methylbutanoic acid; N-Acetyl-D-valine; N-Acetyl-D-valine

Database IDs

• CAS Number: 17916-88-0
• EC Number: 241-860-9
• MDL Number: MFCD00026457
• PubChem SID: 24891147; 162063948
• PubChem CID: 76475

CALCULATED PROPERTIES

• 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
• Acid pKa: 4.1129656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2737491
• LogD (pH = 7.4): -2.9631162

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C