2-[2-({[(tert-butoxy)carbonyl]amino}methyl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 118789
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: n1(c(nc2c1cccc2)CNC(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(CNC(=O)OC(C)(C)C)nc2c1cccc2
• InChI: InChI=1S/C15H19N3O4/c1-15(2,3)22-14(21)16-8-12-17-10-6-4-5-7-11(10)18(12)9-13(19)20/h4-7H,8-9H2,1-3H3,(H,16,21)(H,19,20)
• InChIKey: WAXPQFZXYJZOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(tert-butoxy)carbonyl]amino}methyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: (2-{[(tert-butoxycarbonyl)amino]methyl}-1,3-benzodiazol-1-yl)acetic acid
• Synonyms: (2-{[(tert-butoxycarbonyl)amino]methyl}-1H-benzimidazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD16640725
• PubChem SID: 162098691
• PubChem CID: 45501645

CALCULATED PROPERTIES

• Acid pKa: 3.497522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17588882
• LogD (pH = 7.4): -1.6278843
• Log P: 0.4122441
• Molar Refractivity: 78.6232 cm^3
• Polarizability: 31.803112 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.83

Product Information

• Purity: 95+%