(2S)-2-[(2R)-2-amino-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 108747
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: N[C@@H](C(=O)N[C@H](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)/t12-,13+/m1/s1
• InChIKey: LHSGPCFBGJHPCY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-2-amino-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(2R)-2-amino-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: D-LEUCYL-L-TYROSINE; D-Leu-Tyr

Database IDs

• CAS Number: 968-21-8; 3303-29-5
• MDL Number: MFCD00063034
• PubChem SID: 24896357; 162094421
• PubChem CID: 6994645

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

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

DETAILS

MP Biomedicals - 05208598

MP Biomedicals Rare Chemical collection