6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}naphthalene-2-carboxylic acid

• ChemBase ID: 162102
• Molecular Formular: C21H23N3O4S
• Molecular Mass: 413.49002
• Monoisotopic Mass: 413.14092723
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)Nc1cc2c(cc1)cc(cc2)C(=O)O
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(c2)C(=O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C21H23N3O4S/c25-18(4-2-1-3-17-19-16(11-29-17)23-21(28)24-19)22-15-8-7-12-9-14(20(26)27)6-5-13(12)10-15/h5-10,16-17,19H,1-4,11H2,(H,22,25)(H,26,27)(H2,23,24,28)/t16-,17-,19-/m0/s1
• InChIKey: LJJYYAKTNPDBEZ-LNLFQRSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}naphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}naphthalene-2-carboxylic acid
• Synonyms: N-Biotinyl-6-amino-2-naphthoic Acid

Database IDs

• PubChem SID: 162256237
• PubChem CID: 29974020

CALCULATED PROPERTIES

• Acid pKa: 3.9894934
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.881213
• LogD (pH = 7.4): -0.764281
• Log P: 2.4007852
• Molar Refractivity: 112.0346 cm^3
• Polarizability: 43.725883 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true