(2S)-2-[(2S)-2-aminopropanamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 155328
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)N
• Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)N
• InChI: InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1
• InChIKey: ALZVPLKYDKJKQU-XVKPBYJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-aminopropanamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-aminopropanamido]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: Ala-Tyr

Database IDs

• CAS Number: 3061-88-9
• EC Number: 221-305-7
• MDL Number: MFCD00038164
• PubChem SID: 24890736; 162249466
• PubChem CID: 92946

CALCULATED PROPERTIES

• Acid pKa: 3.4752877
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0280375
• LogD (pH = 7.4): -2.067542
• Log P: -2.0269613
• Molar Refractivity: 64.3946 cm^3
• Polarizability: 25.278667 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... SLC15A1(6564)

Product Information

• Empirical Formula (Hill Notation): C12H16N2O4

DETAILS

Sigma Aldrich - A4003

Amino Acid Sequence
Ala-Tyr
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. A4003.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.