tert-butyl (2S)-2-amino-3-phenylpropanoate hydrochloride

• ChemBase ID: 104497
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: Cl.CC(C)(C)OC(=O)[C@@H](N)Cc1ccccc1
• Canonical SMILES: N[C@H](C(=O)OC(C)(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H/t11-;/m0./s1
• InChIKey: FDMCEXDXULPJPG-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: tert-butyl (2S)-2-amino-3-phenylpropanoate hydrochloride
• Synonyms: H-Phe-OtBu HCl; L-PHENYLALANINE t-BUTYL ESTER HYDROCHLORIDE; L-Phenylalanine tert-butyl ester hydrochloride; tert-butyl (2S)-2-amino-3-phenylpropanoate hydrochloride; L-苯丙氨酸叔丁酯 盐酸盐

Database IDs

• CAS Number: 15100-75-1
• EC Number: 239-151-4
• MDL Number: MFCD00038894
• Beilstein Number: 4723424
• PubChem SID: 24898136; 162092744; 24887252
• PubChem CID: 11459563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80913645
• LogD (pH = 7.4): 2.1416786
• Log P: 2.2774687
• Molar Refractivity: 63.691 cm^3
• Polarizability: 25.512344 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287°C
• Optical Rotation: [α]20/D +47.0±1°, c = 2% in ethanol
• Hydrophobicity(logP): 2.656

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥99.0% (HPLC); 95%; 98%
• Linear Formula: C6H5CH2CH(NH2)COOC(CH3)3 · HCl

DETAILS

MP Biomedicals - 02156152

Hydrochloride
Crystalline

Sigma Aldrich - 78080

Packaging
1, 5 g in glass bottle