(3S,5E)-3-{[(tert-butoxy)carbonyl]amino}-6-phenylhex-5-enoic acid

• ChemBase ID: 39359
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: [C@H](C/C=C/c1ccccc1)(CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OC(C)(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-14(12-15(19)20)11-7-10-13-8-5-4-6-9-13/h4-10,14H,11-12H2,1-3H3,(H,18,21)(H,19,20)/b10-7+/t14-/m0/s1
• InChIKey: ZEIROKVMYFFJKQ-RNVIBTMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5E)-3-{[(tert-butoxy)carbonyl]amino}-6-phenylhex-5-enoic acid
• IUPAC Traditional name: (3S,5E)-3-[(tert-butoxycarbonyl)amino]-6-phenylhex-5-enoic acid
• Synonyms: Boc-(S)-3-amino-6-phenyl-5-hexenoic acid

Database IDs

• CAS Number: 270596-44-6
• MDL Number: MFCD01861004
• PubChem SID: 161002666
• PubChem CID: 5706714

CALCULATED PROPERTIES

• Acid pKa: 4.5540543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2730432
• LogD (pH = 7.4): 0.4996815
• Log P: 3.2644517
• Molar Refractivity: 84.9322 cm^3
• Polarizability: 32.8351 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false