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

• ChemBase ID: 809078
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: [C@@H](C(=O)O)(c1c(cccc1)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1ccccc1O)C(=O)O
• InChI: InChI=1S/C13H17NO5/c1-13(2,3)19-12(18)14-10(11(16)17)8-6-4-5-7-9(8)15/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17)/t10-/m0/s1
• InChIKey: CBJVTWUVPXQONY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(2-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](2-hydroxyphenyl)acetic acid
• Synonyms: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(2-HYDROXYPHENYL)ACETIC ACID

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.608234
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.08998806
• LogD (pH = 7.4): -1.3693451
• Log P: 1.9774859
• Molar Refractivity: 67.2152 cm^3
• Polarizability: 26.310005 Å^3
• Polar Surface Area: 95.86 Å^2

PROPERTIES

Product Information

• Purity: 98%