(2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanoic acid

• ChemBase ID: 155311
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N
• Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)N
• InChI: InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
• InChIKey: OMNVYXHOSHNURL-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanoic acid
• Synonyms: Ala-Phe

Database IDs

• CAS Number: 3061-90-3
• MDL Number: MFCD00066031
• PubChem SID: 162249449; 24890485
• PubChem CID: 96814

CALCULATED PROPERTIES

• Acid pKa: 3.7932668
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7270129
• LogD (pH = 7.4): -1.7596071
• Log P: -1.723381
• Molar Refractivity: 62.4137 cm^3
• Polarizability: 24.63943 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C12H16N2O3

DETAILS

Sigma Aldrich - A3128

Amino Acid Sequence
Ala-Phe
Biochem/physiol Actions
Alanyl dipeptides such as ala-leu, ala-lys, ala-gly, ala-pro, ala-tyr and ala-phe may be used in physicochemical studies or to evaluate dipeptide separation technologies. Alanyl dipeptides may also be used for studying cell uptake mechanisms, dipeptide metabolism or cell growth supplementation benefits.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A3128.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.