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

• ChemBase ID: 809504
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: C(=O)([C@H](CCc1c(cccc1)O)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCc1ccccc1O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-11(13(18)19)9-8-10-6-4-5-7-12(10)17/h4-7,11,17H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
• InChIKey: BGGPIXPOCYJLOK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.8494618
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0562187
• LogD (pH = 7.4): -0.5328512
• Log P: 2.7107158
• Molar Refractivity: 76.5712 cm^3
• Polarizability: 29.971846 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%