2-[(4-{[(tert-butoxy)carbonyl]amino}phenyl)formamido]acetic acid

• ChemBase ID: 39268
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: c1(ccc(cc1)C(=O)NCC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O5/c1-14(2,3)21-13(20)16-10-6-4-9(5-7-10)12(19)15-8-11(17)18/h4-7H,8H2,1-3H3,(H,15,19)(H,16,20)(H,17,18)
• InChIKey: IJNIUQCEOZZTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{[(tert-butoxy)carbonyl]amino}phenyl)formamido]acetic acid
• IUPAC Traditional name: ({4-[(tert-butoxycarbonyl)amino]phenyl}formamido)acetic acid
• Synonyms: Boc-4-aminohippuric acid

Database IDs

• CAS Number: 854621-90-2
• MDL Number: MFCD02682307
• PubChem SID: 161002575
• PubChem CID: 23653182

CALCULATED PROPERTIES

• Acid pKa: 3.365155
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.684359
• LogD (pH = 7.4): -1.9749602
• Log P: 1.4365066
• Molar Refractivity: 76.4099 cm^3
• Polarizability: 28.556503 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false