(2S)-3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 102302
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H25NO5/c1-21(2,3)27-20(25)22-18(19(23)24)13-15-9-11-17(12-10-15)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
• InChIKey: ZAVSPTOJKOFMTA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-[4-(benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-O-benzyl-L-tyrosine; Boc-Tyr(Bzl)-OH; N-α-t-BOC-O-BENZYL-L-TYROSINE; Boc-Tyr(Bzl)-OH; N-tert-Butoxycarbonyl-O-benzyl-L-tyrosine; N-Boc-O-benzyl-L-tyrosine; Boc-O-苄基-L-酪氨酸; N-Boc-O-苄基-L-酪氨酸

Database IDs

• CAS Number: 2130-96-3
• EC Number: 218-349-4
• MDL Number: MFCD00065597
• Beilstein Number: 2227416
• PubChem SID: 162088152; 24849406
• PubChem CID: 98763

CALCULATED PROPERTIES

• Acid pKa: 3.7441936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3804061
• LogD (pH = 7.4): 0.8493892
• Log P: 4.136514
• Molar Refractivity: 101.0651 cm^3
• Polarizability: 39.58722 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C; 110-112 °C
• Optical Rotation: [α]20/D +27.0±1.5°, c = 2% in ethanol

Safety Information

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

Product Information

• Purity: ≥99.0% (T); 98%
• Linear Formula: C6H5CH2OC6H4CH2CH(COOH)NHCOOC(CH3)3

DETAILS

MP Biomedicals - 02101060

Crystalline

Sigma Aldrich - 15410

Packaging
5 g in glass bottle