4-[2-amino-3-(tert-butoxy)-3-oxopropyl]benzoic acid

• ChemBase ID: 293418
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C(=O)(OC(C)(C)C)C(Cc1ccc(C(=O)O)cc1)N
• Canonical SMILES: NC(C(=O)OC(C)(C)C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(15)8-9-4-6-10(7-5-9)12(16)17/h4-7,11H,8,15H2,1-3H3,(H,16,17)
• InChIKey: CWURYJUXJKXNGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-3-(tert-butoxy)-3-oxopropyl]benzoic acid
• IUPAC Traditional name: 4-[2-amino-3-(tert-butoxy)-3-oxopropyl]benzoic acid
• Synonyms: 4-(2-tert-Butoxycarbonylaminoethyl)benzoic acid

Database IDs

• CAS Number: 132690-91-6
• PubChem SID: 180678949
• PubChem CID: 57347932

CALCULATED PROPERTIES

• Acid pKa: 4.0026007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2644903
• LogD (pH = 7.4): -0.7536877
• Log P: -0.27918455
• Molar Refractivity: 70.9472 cm^3
• Polarizability: 27.848892 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%