2-{4-[(tert-butoxy)carbonyl]-1,4-diazepan-1-yl}-2-phenylacetic acid

• ChemBase ID: 88880
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(CCN(C(=O)OC(C)(C)C)CCC1)C(c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCCN(CC1)C(c1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-11-7-10-19(12-13-20)15(16(21)22)14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,21,22)
• InChIKey: KRXIEAOYUVMROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]-1,4-diazepan-1-yl}-2-phenylacetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)-1,4-diazepan-1-yl](phenyl)acetic acid
• Synonyms: [4-(tert-Butoxycarbonyl)-1,4-diazepan-1-yl](phenyl)acetic acid

Database IDs

• MDL Number: MFCD07776859
• PubChem SID: 162075778
• PubChem CID: 44119422

CALCULATED PROPERTIES

• Acid pKa: 1.1666381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31518674
• LogD (pH = 7.4): -0.33944273
• Log P: -0.31500292
• Molar Refractivity: 91.0465 cm^3
• Polarizability: 35.646694 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true