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

• ChemBase ID: 88882
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: N1(CCN(C(=O)OC(C)(C)C)CCC1)C(c1cccs1)C(=O)O
• Canonical SMILES: O=C(N1CCCN(CC1)C(c1cccs1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)18-8-5-7-17(9-10-18)13(14(19)20)12-6-4-11-23-12/h4,6,11,13H,5,7-10H2,1-3H3,(H,19,20)
• InChIKey: UOTHVHCXBJCCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04115162
• PubChem SID: 162075780
• PubChem CID: 44119424

CALCULATED PROPERTIES

• Acid pKa: 1.4789551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39532825
• LogD (pH = 7.4): -0.4270454
• Log P: -0.39511156
• Molar Refractivity: 87.9364 cm^3
• Polarizability: 34.35653 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true