3-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid

• ChemBase ID: 42156
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: C(=O)(NC(CC(=O)O)c1cc(c(cc1)OC)OC)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1OC)C(NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(9-14(18)19)10-6-7-12(21-4)13(8-10)22-5/h6-8,11H,9H2,1-5H3,(H,17,20)(H,18,19)
• InChIKey: NOEVPXYRCVCOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid

Database IDs

• CAS Number: 284492-37-1
• MDL Number: MFCD01931739
• PubChem SID: 162046919
• PubChem CID: 2764293

CALCULATED PROPERTIES

• Acid pKa: 4.1043296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6409206
• LogD (pH = 7.4): -1.0456804
• Log P: 2.0505323
• Molar Refractivity: 82.785 cm^3
• Polarizability: 32.58553 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 131 °C; 130-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%