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

• ChemBase ID: 813565
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: C(=O)([C@H](c1ccc(cc1)O)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@H](c1ccc(cc1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO5/c1-13(2,3)19-12(18)14-10(11(16)17)8-4-6-9(15)7-5-8/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17)/t10-/m0/s1
• InChIKey: LRWJRIFKJPPAPM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](4-hydroxyphenyl)acetic acid
• Synonyms: (2S)-[(TERT-BUTOXYCARBONYL)AMINO](4-HYDROXYPHENYL)ETHANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.606494
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.08834912
• LogD (pH = 7.4): -1.3667884
• Log P: 1.9774859
• Molar Refractivity: 67.2152 cm^3
• Polarizability: 26.309708 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%