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

• ChemBase ID: 39385
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23-18(14-20(24)25)13-16-9-11-19(12-10-16)27-15-17-7-5-4-6-8-17/h4-12,18H,13-15H2,1-3H3,(H,23,26)(H,24,25)/t18-/m0/s1
• InChIKey: HTZSKDKNNZPVMJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-[4-(benzyloxy)phenyl]-3-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-4-[4-(benzyloxy)phenyl]-3-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: Boc-O-benzyl-L-beta-homotyrosine; Boc-O-benzyl-L-β-homotyrosine; Boc-β-Homotyr(Bzl)-OH; Boc-O-苄基-L-β-高酪氨酸

Database IDs

• CAS Number: 126825-16-9
• MDL Number: MFCD01862863
• Beilstein Number: 5996611
• PubChem SID: 24845556; 161002692
• PubChem CID: 2761555

CALCULATED PROPERTIES

• Acid pKa: 4.190014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.893197
• LogD (pH = 7.4): 1.1811116
• Log P: 4.221338
• Molar Refractivity: 105.6894 cm^3
• Polarizability: 41.425777 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 10
• 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: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C22H27NO5