(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(3,4,5-trimethoxyphenyl)acetic acid

• ChemBase ID: 809222
• Molecular Formular: C16H23NO7
• Molecular Mass: 341.35632
• Monoisotopic Mass: 341.14745208
• SMILES: [C@@H](C(=O)O)(c1cc(c(c(c1)OC)OC)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO7/c1-16(2,3)24-15(20)17-12(14(18)19)9-7-10(21-4)13(23-6)11(8-9)22-5/h7-8,12H,1-6H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: VKNQDRWELIBJRA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(3,4,5-trimethoxyphenyl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](3,4,5-trimethoxyphenyl)acetic acid
• Synonyms: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(3,4,5-TRIMETHOXYPHENYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.3829176
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2958625
• LogD (pH = 7.4): -1.5991335
• Log P: 1.8080374
• Molar Refractivity: 84.6239 cm^3
• Polarizability: 33.309555 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%