methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-fluoro-4,5-dimethoxyphenyl)propanoate

• ChemBase ID: 163226
• Molecular Formular: C17H24FNO6
• Molecular Mass: 357.3739632
• Monoisotopic Mass: 357.15876571
• SMILES: c1c(c(cc(c1F)C[C@@H](C(=O)OC)NC(=O)OC(C)(C)C)OC)OC
• Canonical SMILES: COC(=O)[C@H](Cc1cc(OC)c(cc1F)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24FNO6/c1-17(2,3)25-16(21)19-12(15(20)24-6)7-10-8-13(22-4)14(23-5)9-11(10)18/h8-9,12H,7H2,1-6H3,(H,19,21)/t12-/m0/s1
• InChIKey: XSGLZBFKZWVZOE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-fluoro-4,5-dimethoxyphenyl)propanoate
• IUPAC Traditional name: methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(2-fluoro-4,5-dimethoxyphenyl)propanoate
• Synonyms: N-[(1,1-Dimethylethoxy)carbonyl]-2-fluoro-5-methoxy-O-methyl-L-tyrosine Methyl Ester; N-Butoxycarbonyl-4,5-dimethoxy-2-fluoro-L-phenylalanine Methyl Ester; N-tert-Butoxycarbonyl-2-fluoro-5-methoxy-4-O-methyl-L-tyrosine Methyl Ester

Database IDs

• CAS Number: 853759-49-6
• PubChem SID: 162257361
• PubChem CID: 69739889

CALCULATED PROPERTIES

• Acid pKa: 12.422943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.542966
• LogD (pH = 7.4): 2.5429623
• Log P: 2.542966
• Molar Refractivity: 87.9012 cm^3
• Polarizability: 34.41045 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B690440

Protected amino acid.