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

• ChemBase ID: 39258
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1c(ccc(c1)CC(=O)O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-9-11-6-4-10(5-7-11)8-12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: LXPQNTNSSNXGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71420-92-3
• MDL Number: MFCD06656436
• PubChem SID: 161002565
• PubChem CID: 2755983

CALCULATED PROPERTIES

• Acid pKa: 4.0340285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75202
• LogD (pH = 7.4): -0.9103678
• Log P: 2.22886
• Molar Refractivity: 70.712 cm^3
• Polarizability: 27.492897 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%