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

• ChemBase ID: 812494
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: C(=O)(C[C@@H](c1c(c(ccc1)OC)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(9-13(18)19)10-7-6-8-12(21-4)14(10)22-5/h6-8,11H,9H2,1-5H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: DMWARYCUBBJWKQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(2,3-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(2,3-dimethoxyphenyl)propanoic acid
• Synonyms: BOC-(S)-3-AMINO-3-(2,3-DIMETHOXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 499995-83-4

CALCULATED PROPERTIES

• Acid pKa: 4.10638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.64287657
• LogD (pH = 7.4): -1.0443857
• Log P: 2.0505323
• Molar Refractivity: 82.785 cm^3
• Polarizability: 32.58578 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%