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

• ChemBase ID: 809711
• Molecular Formular: C18H27NO7
• Molecular Mass: 369.40948
• Monoisotopic Mass: 369.17875221
• SMILES: C(=O)([C@H](CCc1c(c(c(cc1)OC)OC)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1c(CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)ccc(c1OC)OC
• InChI: InChI=1S/C18H27NO7/c1-18(2,3)26-17(22)19-12(16(20)21)9-7-11-8-10-13(23-4)15(25-6)14(11)24-5/h8,10,12H,7,9H2,1-6H3,(H,19,22)(H,20,21)/t12-/m0/s1
• InChIKey: HBKDUOFJGGITQF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.475236
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.52579767
• LogD (pH = 7.4): -0.8413672
• Log P: 2.5412674
• Molar Refractivity: 93.9799 cm^3
• Polarizability: 36.966785 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%