(2S)-2-acetamido-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid

• ChemBase ID: 104084
• Molecular Formular: C11H11N3O8
• Molecular Mass: 313.22034
• Monoisotopic Mass: 313.05461433
• SMILES: CC(=O)N[C@@H](Cc1cc([N+](=O)[O-])c(O)c(c1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C11H11N3O8/c1-5(15)12-7(11(17)18)2-6-3-8(13(19)20)10(16)9(4-6)14(21)22/h3-4,7,16H,2H2,1H3,(H,12,15)(H,17,18)/t7-/m0/s1
• InChIKey: CFKZKLOBRPCKTF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid
• Synonyms: 3,5-DINITROACETYL-L-TYROSINE; N-ACETYL-3,5-DINITRO-L-TYROSINE; N-Acetyl-3,5-dinitro-L-tyrosine

Database IDs

• CAS Number: 20767-00-4
• MDL Number: MFCD00024239
• PubChem SID: 24891259; 162091692
• PubChem CID: 1551646

CALCULATED PROPERTIES

• Acid pKa: 2.2509046
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.157267
• LogD (pH = 7.4): -4.885318
• Log P: 0.47286472
• Molar Refractivity: 71.1904 cm^3
• Polarizability: 26.038788 Å^3
• Polar Surface Area: 178.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C11H11N3O8

DETAILS

MP Biomedicals - 05210739

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154693

Crystalline