(2E)-3-(4-{[(tert-butoxy)carbonyl]amino}phenyl)prop-2-enoic acid

• ChemBase ID: 39267
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: c1(ccc(cc1)/C=C/C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)/C=C/C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-11-7-4-10(5-8-11)6-9-12(16)17/h4-9H,1-3H3,(H,15,18)(H,16,17)/b9-6+
• InChIKey: IJZRVXKMOGZXQD-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-{[(tert-butoxy)carbonyl]amino}phenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(tert-butoxycarbonyl)amino]phenyl}prop-2-enoic acid
• Synonyms: Predominantly trans

Database IDs

• MDL Number: MFCD02682305
• PubChem SID: 161002574
• PubChem CID: 18669213

CALCULATED PROPERTIES

• Acid pKa: 3.8004937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3453287
• LogD (pH = 7.4): -0.21510929
• Log P: 3.0470474
• Molar Refractivity: 73.3521 cm^3
• Polarizability: 27.307781 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false