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

• ChemBase ID: 813443
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: C(=O)(C[C@@H](c1c(cccc1)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-11(9-13(17)18)10-7-5-6-8-12(10)20-4/h5-8,11H,9H2,1-4H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: HTVHHPNRENCUJY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 499995-76-5

CALCULATED PROPERTIES

• Acid pKa: 4.268039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9536868
• LogD (pH = 7.4): -0.7778258
• Log P: 2.2082036
• Molar Refractivity: 76.3218 cm^3
• Polarizability: 30.038202 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%