3-{[(benzyloxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 42667
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: C(=O)(NC(CC(=O)O)c1sccc1)OCc1ccccc1
• Canonical SMILES: OC(=O)CC(c1cccs1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C15H15NO4S/c17-14(18)9-12(13-7-4-8-21-13)16-15(19)20-10-11-5-2-1-3-6-11/h1-8,12H,9-10H2,(H,16,19)(H,17,18)
• InChIKey: PLONHMGDZHACPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(benzyloxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-{[(benzyloxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid
• Synonyms: 3-{[(Benzyloxy)carbonyl]amino}-3-(2-thienyl)-propanoic acid; 3-{[(benzyloxy)carbonyl]amino}-3-(2-thienyl)propanoic acid

Database IDs

• MDL Number: MFCD03001313
• PubChem SID: 162047430
• PubChem CID: 2764542

CALCULATED PROPERTIES

• Acid pKa: 4.5112104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9193048
• LogD (pH = 7.4): 0.14937535
• Log P: 2.9492695
• Molar Refractivity: 77.5555 cm^3
• Polarizability: 30.246426 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%