3-{[(tert-butoxy)carbonyl]amino}-3-[4-(methylsulfanyl)phenyl]propanoic acid

• ChemBase ID: 42659
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(SC)cc1)OC(C)(C)C
• Canonical SMILES: CSc1ccc(cc1)C(NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-12(9-13(17)18)10-5-7-11(21-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
• InChIKey: NNEZAROGWHIRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-[4-(methylsulfanyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-[4-(methylsulfanyl)phenyl]propanoic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]-3-[4-(methylsulfanyl)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD03001311
• PubChem SID: 162047422
• PubChem CID: 2756812

CALCULATED PROPERTIES

• Acid pKa: 4.3516726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8177495
• LogD (pH = 7.4): 0.069313556
• Log P: 2.994092
• Molar Refractivity: 82.6175 cm^3
• Polarizability: 32.37757 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C; 166-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%