(2S)-2-[(4-cyano-2-nitrophenyl)amino]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 812925
• Molecular Formular: C16H13N3O5
• Molecular Mass: 327.29152
• Monoisotopic Mass: 327.08552053
• SMILES: N([C@@H](Cc1ccc(O)cc1)C(=O)O)c1c(cc(cc1)C#N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H13N3O5/c17-9-11-3-6-13(15(8-11)19(23)24)18-14(16(21)22)7-10-1-4-12(20)5-2-10/h1-6,8,14,18,20H,7H2,(H,21,22)/t14-/m0/s1
• InChIKey: CSUSNCXDVUIPAQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-cyano-2-nitrophenyl)amino]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(4-cyano-2-nitrophenyl)amino]-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: (S)-N-(4-CYANO-2-NITRO-PHENYL)-L-TYROSINE

Database IDs

• CAS Number: 182114-34-7

CALCULATED PROPERTIES

• Acid pKa: 2.7210395
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.5828935
• LogD (pH = 7.4): -0.2115208
• Log P: 3.2916129
• Molar Refractivity: 85.4723 cm^3
• Polarizability: 31.485403 Å^3
• Polar Surface Area: 136.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%