3-[4-(tert-butoxy)phenyl]-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}propanoic acid

• ChemBase ID: 132666
• Molecular Formular: C18H21N3O5S
• Molecular Mass: 391.44144
• Monoisotopic Mass: 391.12019179
• SMILES: CC(C)(C)Oc1ccc(cc1)CC(C(=O)O)NSc1c(cccn1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)OC(C)(C)C)NSc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H21N3O5S/c1-18(2,3)26-13-8-6-12(7-9-13)11-14(17(22)23)20-27-16-15(21(24)25)5-4-10-19-16/h4-10,14,20H,11H2,1-3H3,(H,22,23)
• InChIKey: DTMLYWDPCJWGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(tert-butoxy)phenyl]-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}propanoic acid
• IUPAC Traditional name: 3-[4-(tert-butoxy)phenyl]-2-{[(3-nitropyridin-2-yl)sulfanyl]amino}propanoic acid
• Synonyms: N-(3-Nitro-2-pyridinesulfenyl)-O-t-butyl-L-tyrosine

Database IDs

• CAS Number: 76863-84-8
• MDL Number: MFCD00079516
• PubChem SID: 24897759; 162226943
• PubChem CID: 4463285

CALCULATED PROPERTIES

• Acid pKa: 1.8965527
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.395492
• LogD (pH = 7.4): 0.43034625
• Log P: 2.7340083
• Molar Refractivity: 111.7893 cm^3
• Polarizability: 39.585915 Å^3
• Polar Surface Area: 117.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C