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

• ChemBase ID: 38954
• Molecular Formular: C14H20N2O5
• Molecular Mass: 296.319
• Monoisotopic Mass: 296.13722175
• SMILES: c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)N)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(c(c1)N)O
• InChI: InChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)16-10(12(18)19)7-8-4-5-11(17)9(15)6-8/h4-6,10,17H,7,15H2,1-3H3,(H,16,20)(H,18,19)/t10-/m0/s1
• InChIKey: QNDSZPLLLMNLBY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(3-amino-4-hydroxyphenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(3-amino-4-hydroxyphenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-3-amino-L-tyrosine

Database IDs

• MDL Number: MFCD02682254
• PubChem SID: 161002261
• PubChem CID: 46737390

CALCULATED PROPERTIES

• Acid pKa: 3.2241302
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.19067712
• LogD (pH = 7.4): -1.7543734
• Log P: 0.4751676
• Molar Refractivity: 76.6706 cm^3
• Polarizability: 29.304628 Å^3
• Polar Surface Area: 121.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false