2-acetamido-3-phenylpropanoic acid

• ChemBase ID: 23558
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(C(=O)O)(NC(=O)C)Cc1ccccc1
• Canonical SMILES: OC(=O)C(Cc1ccccc1)NC(=O)C
• InChI: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: CBQJSKKFNMDLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-phenylpropanoic acid
• IUPAC Traditional name: N-acetyl-D,L-phenylalanine; N-acetyl-DL-phenylalanine
• Synonyms: ACETYL-DL-PHENYLALANINE; 2-Acetamido-3-phenylpropanoic acid; N-Acetyl-DL-phenylalanine; Ac-DL-Phe-OH; N-ACETYL-DL-PHENYLALANINE; N-Acetylphenylalanine

Database IDs

• CAS Number: 7782-51-6; 2901-75-9
• EC Number: 220-793-9
• MDL Number: MFCD00063157
• PubChem SID: 160986865
• PubChem CID: 2000

CALCULATED PROPERTIES

• Acid pKa: 4.024368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.58964
• LogD (pH = 7.4): -2.2484653
• Log P: 0.89646167
• Molar Refractivity: 54.5601 cm^3
• Polarizability: 21.27546 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02150240

Crystalline

MP Biomedicals - 05210371

MP Biomedicals Rare Chemical collection