(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2,3,4-trimethoxyphenyl)methyl]propanoic acid

• ChemBase ID: 810050
• Molecular Formular: C18H27NO7
• Molecular Mass: 369.40948
• Monoisotopic Mass: 369.17875221
• SMILES: C(=O)([C@@H](Cc1c(c(c(cc1)OC)OC)OC)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)C[C@H](C(=O)O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO7/c1-18(2,3)26-17(22)19-10-12(16(20)21)9-11-7-8-13(23-4)15(25-6)14(11)24-5/h7-8,12H,9-10H2,1-6H3,(H,19,22)(H,20,21)/t12-/m0/s1
• InChIKey: IRIRZYACYWRSLY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2,3,4-trimethoxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-[(2,3,4-trimethoxyphenyl)methyl]propanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(2,3,4-TRIMETHOXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.008882
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7290236
• LogD (pH = 7.4): -0.92397356
• Log P: 2.2299798
• Molar Refractivity: 94.2359 cm^3
• Polarizability: 36.966686 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%