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

• ChemBase ID: 38972
• Molecular Formular: C14H18N2O6
• Molecular Mass: 310.30252
• Monoisotopic Mass: 310.11648631
• SMILES: c1c(cc(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)Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
• InChIKey: OWTGPXDXLMNQKK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-nitrophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3-nitrophenyl)propanoic acid
• Synonyms: 3-Nitro-D-phenylalanine, N-BOC protected; Boc-3-nitro-L-phenylalanine; Boc-3-nitro-L-phenylalanine; Boc-Phe(3-NO2)-OH; Boc-Phe(3-NO2)-OH; N-Boc-3-nitro-L-phenylalanine; Boc-L-3-硝基苯丙氨酸; N-Boc-3-硝基-L-苯基丙氨酸

Database IDs

• CAS Number: 131980-29-5; 158741-21-0
• MDL Number: MFCD01317702; MFCD01317033
• PubChem SID: 161002279
• PubChem CID: 2761816

CALCULATED PROPERTIES

• Acid pKa: 3.316332
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34235162
• LogD (pH = 7.4): -0.912894
• Log P: 2.5096967
• Molar Refractivity: 76.3098 cm^3
• Polarizability: 29.477283 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
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C14H18N2O6

DETAILS

Sigma Aldrich - 670014

Packaging
1 g in poly tube