4-(2-{[(tert-butoxy)carbonyl]amino}ethyl)benzoic acid

• ChemBase ID: 51858
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C(=O)(OC(C)(C)C)NCCc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-9-8-10-4-6-11(7-5-10)12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: IIHASBWHDACFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(tert-butoxy)carbonyl]amino}ethyl)benzoic acid
• IUPAC Traditional name: 4-{2-[(tert-butoxycarbonyl)amino]ethyl}benzoic acid
• Synonyms: 4-(2-{[(tert-butoxy)carbonyl]amino}ethyl)benzoic acid; 4-(2-{[(tert-Butoxy)carbonyl]amino}ethyl)-benzoic acid

Database IDs

• CAS Number: 1199-69-5; 132690-91-6
• MDL Number: MFCD07371516
• PubChem SID: 162056621
• PubChem CID: 16640905

CALCULATED PROPERTIES

• Acid pKa: 4.06786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0929064
• LogD (pH = 7.4): -0.581508
• Log P: 2.5373557
• Molar Refractivity: 71.4156 cm^3
• Polarizability: 27.46945 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%