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

• ChemBase ID: 158290
• Molecular Formular: C16H24NO8P
• Molecular Mass: 389.337421
• Monoisotopic Mass: 389.12395336
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(OC)OC)C(=O)O
• Canonical SMILES: COP(=O)(Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C16H24NO8P/c1-16(2,3)24-15(20)17-13(14(18)19)10-11-6-8-12(9-7-11)25-26(21,22-4)23-5/h6-9,13H,10H2,1-5H3,(H,17,20)(H,18,19)/t13-/m0/s1
• InChIKey: SPVKDJVZEGSJSS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[(dimethoxyphosphoryl)oxy]phenyl}propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(dimethoxyphosphoryl)oxy]phenyl}propanoic acid
• Synonyms: Nα-Boc-O-(dimethylphospho)-L-tyrosine; Boc-Tyr(PO3Me2)-OH; Nα-Boc-O-(二甲基磷酸基)-L-酪氨酸

Database IDs

• CAS Number: 92264-99-8
• MDL Number: MFCD00143865
• Beilstein Number: 3632773
• PubChem SID: 162252426; 24844968
• PubChem CID: 7015731

CALCULATED PROPERTIES

• Acid pKa: 3.4955277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37222955
• LogD (pH = 7.4): -1.0085131
• Log P: 2.3682034
• Molar Refractivity: 91.8077 cm^3
• Polarizability: 36.697952 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

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: ≥96.0% (HPLC)
• Impurities: ≤25 % (w/w) dioxane
• Empirical Formula (Hill Notation): C16H24NO8P