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

• ChemBase ID: 38973
• Molecular Formular: C14H18N2O7
• Molecular Mass: 326.30192
• Monoisotopic Mass: 326.11140093
• SMILES: c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)[N+](=O)[O-])O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C14H18N2O7/c1-14(2,3)23-13(20)15-9(12(18)19)6-8-4-5-11(17)10(7-8)16(21)22/h4-5,7,9,17H,6H2,1-3H3,(H,15,20)(H,18,19)/t9-/m0/s1
• InChIKey: WKOHDYUJJUVBQB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01321421
• PubChem SID: 161002280
• PubChem CID: 25114329

CALCULATED PROPERTIES

• Acid pKa: 3.05387
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.2584375
• LogD (pH = 7.4): -2.268188
• Log P: 2.2061312
• Molar Refractivity: 79.2949 cm^3
• Polarizability: 30.152079 Å^3
• Polar Surface Area: 141.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false