tert-butyl N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]carbamate

• ChemBase ID: 138594
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)O)CO
• Canonical SMILES: OC[C@H](Cc1ccc(cc1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-11(9-16)8-10-4-6-12(17)7-5-10/h4-7,11,16-17H,8-9H2,1-3H3,(H,15,18)/t11-/m0/s1
• InChIKey: KMVXZPOLHFZPKW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]carbamate
• Synonyms: Boc-L-Tyrosinol; Boc-L-酪氨酸醇

Database IDs

• CAS Number: 282100-80-5
• MDL Number: MFCD00270225
• PubChem SID: 24878748; 162232847
• PubChem CID: 15934817

CALCULATED PROPERTIES

• Acid pKa: 9.504279
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9458299
• LogD (pH = 7.4): 1.9424899
• Log P: 1.9458725
• Molar Refractivity: 72.1028 cm^3
• Polarizability: 28.202244 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C(lit.)
• Optical Rotation: [α]20/D -24°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: 4-(HO)C6H4CH2CH(CH2OH)NHCO2C(CH3)3