(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(2,4-dimethoxyphenyl)acetic acid

• ChemBase ID: 809186
• Molecular Formular: C15H21NO6
• Molecular Mass: 311.33034
• Monoisotopic Mass: 311.1368874
• SMILES: [C@H](C(=O)O)(NC(=O)OC(C)(C)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO6/c1-15(2,3)22-14(19)16-12(13(17)18)10-7-6-9(20-4)8-11(10)21-5/h6-8,12H,1-5H3,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: RLFDKQZQLPTHDQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(2,4-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](2,4-dimethoxyphenyl)acetic acid
• Synonyms: (2S)-2-(2,4-DIMETHOXYPHENYL)-2-[(TERT-BUTOXY)CARBONYLAMINO]ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.497846
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.028036937
• LogD (pH = 7.4): -1.4103194
• Log P: 1.9657087
• Molar Refractivity: 78.1607 cm^3
• Polarizability: 30.75515 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%