2-(2-amino-4-methylpentanamido)-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 102566
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)CC(C)C
• InChI: InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: LHSGPCFBGJHPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methylpentanamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: leu-tyr
• Synonyms: LEU-TYR; DL-Leu-DL-Tyr

Database IDs

• CAS Number: 968-21-8; 19659-00-8
• EC Number: 213-527-8
• MDL Number: MFCD00063033
• PubChem SID: 162089945
• PubChem CID: 273262

CALCULATED PROPERTIES

• Acid pKa: 3.6653638
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.77533066
• LogD (pH = 7.4): -0.80938274
• Log P: -0.7728873
• Molar Refractivity: 78.0682 cm^3
• Polarizability: 30.776415 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C15H22N2O4

DETAILS

MP Biomedicals - 02102177

Purity: 99%
Crystalline

Sigma Aldrich - L8632

Other Notes
Although our supplier claims this is an equal mixture of the four diastereomers, our assay indicates that the composition varies from lot to lot.