(2S)-2-acetamido-3-phenylpropanoic acid

• ChemBase ID: 70813
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)([C@H](Cc1ccccc1)NC(=O)C)O
• Canonical SMILES: OC(=O)[C@H](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)/t10-/m0/s1
• InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-phenylpropanoic acid
• IUPAC Traditional name: acetyl-L-phenylalanine
• Synonyms: (S)-2-Acetamido-3-phenylpropanoic acid; ACETYL-L-PHENYLALANINE; N-ACETYL-L-PHENYLALANINE; N-Acetyl-L-phenylalanine; Ac-Phe-OH; N-乙酰基-L苯丙氨酸; N-乙酰-L-苯基丙氨酸

Database IDs

• CAS Number: 2018-61-3
• EC Number: 217-959-8
• MDL Number: MFCD00063158
• PubChem SID: 24888445; 162036523
• PubChem CID: 74839

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

Physical Property

• Melting Point: 166-170°C; 171-173 °C(lit.)
• Optical Rotation: [α]22/D +40.0°, c = 1 in methanol; +40 (c=1 in methanol)

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Storage Temperature: -20°C

Product Information

• Purity: 95+%; 98%; 99%
• Grade: ReagentPlus®
• Linear Formula: C6H5CH2CH(NHCOCH3)CO2H

DETAILS

MP Biomedicals - 02150241

Crystalline

MP Biomedicals - 05210414

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 857459

Packaging
1, 5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 857459.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.