2-{[(tert-butoxy)carbonyl]amino}-3-(3-methoxyphenyl)-2-methylpropanoic acid

• ChemBase ID: 38998
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: c1c(cc(cc1)CC(C)(C(=O)O)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cccc(c1)CC(C(=O)O)(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H23NO5/c1-15(2,3)22-14(20)17-16(4,13(18)19)10-11-7-6-8-12(9-11)21-5/h6-9H,10H2,1-5H3,(H,17,20)(H,18,19)
• InChIKey: OIRZRJJQGUJLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(3-methoxyphenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(3-methoxyphenyl)-2-methylpropanoic acid
• Synonyms: Boc-alpha-methyl-3-methoxy-DL-phenylalanine

Database IDs

• MDL Number: MFCD02682276
• PubChem SID: 161002305
• PubChem CID: 46737394

CALCULATED PROPERTIES

• Acid pKa: 3.844796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1858637
• LogD (pH = 7.4): -0.3964292
• Log P: 2.8448071
• Molar Refractivity: 81.1658 cm^3
• Polarizability: 31.872295 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false