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

• ChemBase ID: 809892
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: C(=O)([C@@H](Cc1c(cccc1)OC)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1ccccc1C[C@H](C(=O)O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-10-12(14(18)19)9-11-7-5-6-8-13(11)21-4/h5-8,12H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: WZPMAEBPCWOYJK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.3031673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.323743
• LogD (pH = 7.4): -0.415363
• Log P: 2.5453222
• Molar Refractivity: 81.3095 cm^3
• Polarizability: 31.872625 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%