3-(2-{[(tert-butoxy)carbonyl]amino}-2-iminoethyl)benzoic acid

• ChemBase ID: 812877
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: c1(C(=O)O)cc(ccc1)CC(=N)NC(=O)OC(C)(C)C
• Canonical SMILES: N=C(Cc1cccc(c1)C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-11(15)8-9-5-4-6-10(7-9)12(17)18/h4-7H,8H2,1-3H3,(H,17,18)(H2,15,16,19)
• InChIKey: FJNKHAYRXWMQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(tert-butoxy)carbonyl]amino}-2-iminoethyl)benzoic acid
• IUPAC Traditional name: 3-{2-[(tert-butoxycarbonyl)amino]-2-iminoethyl}benzoic acid
• Synonyms: 3-(2-TERT-BUTOXYCARBONYLAMINO-2-IMINO-ETHYL)-BENZOIC ACID

Database IDs

• CAS Number: 891782-64-2

CALCULATED PROPERTIES

• Acid pKa: 4.061375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6640165
• LogD (pH = 7.4): -1.0001742
• Log P: 1.9039484
• Molar Refractivity: 83.9111 cm^3
• Polarizability: 28.21309 Å^3
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%