(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[(2,6-dichlorophenyl)methoxy]phenyl}propanoic acid

• ChemBase ID: 152343
• Molecular Formular: C21H23Cl2NO5
• Molecular Mass: 440.31702
• Monoisotopic Mass: 439.0953282
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)OCc1c(cccc1Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)OCc1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H23Cl2NO5/c1-21(2,3)29-20(27)24-18(19(25)26)11-13-7-9-14(10-8-13)28-12-15-16(22)5-4-6-17(15)23/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1
• InChIKey: DODHIGHXRDNRPP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[(2,6-dichlorophenyl)methoxy]phenyl}propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(2,6-dichlorophenyl)methoxy]phenyl}propanoic acid
• Synonyms: Boc-O-(2,6-dichlorobenzyl)-L-tyrosine; Boc-Tyr(2,6-Cl2-Bzl)-OH; Boc-O-(2,6-二氯苄基)-L-酪氨酸

Database IDs

• CAS Number: 40298-71-3
• EC Number: 254-876-6
• MDL Number: MFCD00065895
• Beilstein Number: 3573263
• PubChem SID: 24849388; 162246488
• PubChem CID: 11133964

CALCULATED PROPERTIES

• Acid pKa: 3.6728723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5195918
• LogD (pH = 7.4): 2.0284038
• Log P: 5.3446035
• Molar Refractivity: 110.6747 cm^3
• Polarizability: 43.409157 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +20±1°, c = 2% in ethanol

Safety Information

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

Product Information

• Purity: ≥97.0% (TLC)
• Linear Formula: (CH3)3COCONHCH(COOH)CH2C6H4OCH2C6H3Cl2

DETAILS

Sigma Aldrich - 15393

Packaging
1 g in poly tube