2-[3-({[(tert-butoxy)carbonyl]amino}methanimidoyl)phenyl]acetic acid

• ChemBase ID: 812879
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(C(=O)O)c1cc(ccc1)C(=N)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)Cc1cccc(c1)C(=N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-12(15)10-6-4-5-9(7-10)8-11(17)18/h4-7H,8H2,1-3H3,(H,17,18)(H2,15,16,19)
• InChIKey: LCZPCTPSKWLVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(tert-butoxy)carbonyl]amino}methanimidoyl)phenyl]acetic acid
• IUPAC Traditional name: (3-{[(tert-butoxycarbonyl)amino]methanimidoyl}phenyl)acetic acid
• Synonyms: [3-(TERT-BUTOXYCARBONYLAMINO-IMINO-METHYL)-PHENYL]-ACETIC ACID

Database IDs

• CAS Number: 885270-01-9

CALCULATED PROPERTIES

• Acid pKa: 3.7620354
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.38704732
• LogD (pH = 7.4): -1.1484689
• Log P: 2.0039232
• Molar Refractivity: 83.9111 cm^3
• Polarizability: 28.226898 Å^3
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%