(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(3-methoxyphenyl)butanoic acid

• ChemBase ID: 809528
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: C(=O)([C@H](CCc1cc(ccc1)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1cccc(c1)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-13(14(18)19)9-8-11-6-5-7-12(10-11)21-4/h5-7,10,13H,8-9H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
• InChIKey: JJDQLWSGPAFPBI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(3-methoxyphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(3-methoxyphenyl)butanoic acid
• Synonyms: (S)-2-TERT-BUTOXYCARBONYLAMINO-4-(3-METHOXY-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8978558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2488477
• LogD (pH = 7.4): -0.358088
• Log P: 2.8566098
• Molar Refractivity: 81.0535 cm^3
• Polarizability: 31.872602 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%