5-[(3aR,4S,6aS)-2-imino-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

• ChemBase ID: 3040
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: OC(=O)CCCC[C@@H]1SC[C@H]2NC(=N)N[C@@H]12
• Canonical SMILES: OC(=O)CCCC[C@@H]1SC[C@@H]2[C@H]1NC(=N)N2
• InChI: InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7+,9-/m1/s1
• InChIKey: WWVANQJRLPIHNS-BKPPORCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,4S,6aS)-2-imino-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• IUPAC Traditional name: @2-iminobiotin
• Synonyms: 2-Iminobiotin

Database IDs

• PubChem SID: 160966487; 46508615
• PubChem CID: 46936649

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.434023
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1201495
• LogD (pH = 7.4): -1.0910712
• Log P: -1.0909053
• Molar Refractivity: 72.5229 cm^3
• Polarizability: 24.32561 Å^3
• Polar Surface Area: 85.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.43
• LOG S: -2.32
• Solubility (Water): 1.17e+00 g/l

DETAILS

DrugBank - DB03353

Drug information: experimental