methyl (2S)-2-amino-3-[4-(tert-butoxy)phenyl]propanoate hydrochloride

• ChemBase ID: 152832
• Molecular Formular: C14H22ClNO3
• Molecular Mass: 287.78238
• Monoisotopic Mass: 287.12882125
• SMILES: CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)OC(C)(C)C)N.Cl
• InChI: InChI=1S/C14H21NO3.ClH/c1-14(2,3)18-11-7-5-10(6-8-11)9-12(15)13(16)17-4;/h5-8,12H,9,15H2,1-4H3;1H/t12-;/m0./s1
• InChIKey: PAFVAMWJVIIMQK-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-[4-(tert-butoxy)phenyl]propanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-[4-(tert-butoxy)phenyl]propanoate hydrochloride
• Synonyms: O-tert-Butyl-L-tyrosine methyl ester hydrochloride; O-叔丁基-L-酪氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 51482-39-4
• EC Number: 257-234-3
• MDL Number: MFCD00153466
• Beilstein Number: 7696272
• PubChem SID: 162246975; 24890329
• PubChem CID: 6452451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62997055
• LogD (pH = 7.4): 1.9777551
• Log P: 2.1197975
• Molar Refractivity: 70.1542 cm^3
• Polarizability: 28.02395 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0%
• Linear Formula: (CH3)3COC6H4CH2CH(NH2)COOCH3 · HCl

DETAILS

Sigma Aldrich - 96627

Packaging
5 g in poly bottle