2-{[(tert-butoxy)carbonyl]amino}-5-acetamidobenzoic acid

• ChemBase ID: 38802
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: c1(cc(ccc1NC(=O)OC(C)(C)C)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O5/c1-8(17)15-9-5-6-11(10(7-9)12(18)19)16-13(20)21-14(2,3)4/h5-7H,1-4H3,(H,15,17)(H,16,20)(H,18,19)
• InChIKey: GCOIHHGLRASUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-5-acetamidobenzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-5-acetamidobenzoic acid
• Synonyms: Boc-5-acetamido-2-aminobenzoic acid

Database IDs

• MDL Number: MFCD02682143
• PubChem SID: 161002109
• PubChem CID: 24688678

CALCULATED PROPERTIES

• Acid pKa: 3.0403798
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.64613736
• LogD (pH = 7.4): -1.6900989
• Log P: 1.7795002
• Molar Refractivity: 78.4694 cm^3
• Polarizability: 28.725407 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false