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

• ChemBase ID: 39534
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(ccc(cc1)OCc1ccccc1)C[C@H](N(C)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: CN([C@H](C(=O)O)Cc1ccc(cc1)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/t19-/m0/s1
• InChIKey: FSNRGORPOYPIJC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid
• IUPAC Traditional name: (2S)-3-[4-(benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)(methyl)amino]propanoic acid
• Synonyms: Boc-Nalpha-methyl-O-benzyl-L-tyrosine; Nα-Boc-O-benzyl-Nα-methyl-L-tyrosine; Boc-N-Me-Tyr(Bzl)-OH; Nα-Boc-O-苄基-Nα-甲基-L-酪氨酸

Database IDs

• CAS Number: 64263-81-6
• MDL Number: MFCD00038755
• Beilstein Number: 2913415
• PubChem SID: 161002841; 24844963
• PubChem CID: 7010604

CALCULATED PROPERTIES

• Acid pKa: 3.7997756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.657778
• LogD (pH = 7.4): 1.0977048
• Log P: 4.3601904
• Molar Refractivity: 105.9618 cm^3
• Polarizability: 41.425705 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C22H27NO5