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

• ChemBase ID: 297973
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(cc1)CO)C(=O)O
• Canonical SMILES: OCc1ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-12(13(18)19)8-10-4-6-11(9-17)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1
• InChIKey: CLRXKBZFTMLYOD-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(hydroxymethyl)phenyl]propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-[4-(hydroxymethyl)phenyl]propanoic acid
• Synonyms: (R)-3-(Boc-amino)-3-(4-methoxyphenyl)propionic acid; Boc-D-Tyr(Me)-OH; N-Boc-4-methoxy-D-phenylalanine; N-Boc-4-甲氧基-D-苯基丙氨酸

Database IDs

• CAS Number: 68856-96-2
• PubChem SID: 180683504
• PubChem CID: 17040137

CALCULATED PROPERTIES

• Acid pKa: 3.925582
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.22131523
• LogD (pH = 7.4): -1.3978243
• Log P: 1.8023627
• Molar Refractivity: 76.8052 cm^3
• Polarizability: 29.980532 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%