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

• ChemBase ID: 38941
• Molecular Formular: C14H18N2O6
• Molecular Mass: 310.30252
• Monoisotopic Mass: 310.11648631
• SMILES: c1cc(c(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-10(12(17)18)8-9-6-4-5-7-11(9)16(20)21/h4-7,10H,8H2,1-3H3,(H,15,19)(H,17,18)/t10-/m0/s1
• InChIKey: BSHMNGMAJNWNBP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-nitrophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(2-nitrophenyl)propanoic acid
• Synonyms: 2-Nitro-D-phenylalanine, N-BOC protected; (S)-2-((tert-Butoxycarbonyl)amino)-3-(2-nitrophenyl)propanoic acid; Boc-2-nitro-L-phenylalanine; Boc-2-nitro-D-phenylalanine

Database IDs

• CAS Number: 185146-84-3; 478183-69-6
• MDL Number: MFCD01317701; MFCD01317708
• PubChem SID: 161002248
• PubChem CID: 2761798

CALCULATED PROPERTIES

• Acid pKa: 3.317987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34392437
• LogD (pH = 7.4): -0.9125325
• Log P: 2.5096967
• Molar Refractivity: 76.3098 cm^3
• Polarizability: 29.477486 Å^3
• Polar Surface Area: 118.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%