2-{[(tert-butoxy)carbonyl]amino}-2-(2,4-dinitrophenyl)acetic acid

• ChemBase ID: 38518
• Molecular Formular: C13H15N3O8
• Molecular Mass: 341.2735
• Monoisotopic Mass: 341.08591446
• SMILES: c1c(cc(c(c1)C(C(=O)O)NC(=O)OC(C)(C)C)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H15N3O8/c1-13(2,3)24-12(19)14-10(11(17)18)8-5-4-7(15(20)21)6-9(8)16(22)23/h4-6,10H,1-3H3,(H,14,19)(H,17,18)
• InChIKey: QYANBEZKQKCNBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(2,4-dinitrophenyl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](2,4-dinitrophenyl)acetic acid
• Synonyms: Boc-2,4-dinitro-DL-phenylglycine

Database IDs

• MDL Number: MFCD02682466
• PubChem SID: 161001825
• PubChem CID: 46737271

CALCULATED PROPERTIES

• Acid pKa: 2.4559388
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7605517
• LogD (pH = 7.4): -1.352054
• Log P: 2.1610196
• Molar Refractivity: 79.8837 cm^3
• Polarizability: 29.711243 Å^3
• Polar Surface Area: 167.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false