5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5λ6,1,3-[1λ6]thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

• ChemBase ID: 252227
• Molecular Formular: C10H16N2O5S
• Molecular Mass: 276.30944
• Monoisotopic Mass: 276.07799262
• SMILES: S1(=O)(=O)[C@H]([C@@H]2[C@H](C1)NC(=O)N2)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O
• InChI: InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
• InChIKey: QPFQYMONYBAUCY-ZKWXMUAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5λ^6,1,3-[1λ^6]thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-5λ^6,1,3-[1λ^6]thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• Synonyms: 5-[(3aS,4S,6aR)-5,5-dioxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

Database IDs

• MDL Number: MFCD08444234
• PubChem SID: 164308137
• PubChem CID: 83863

CALCULATED PROPERTIES

• Acid pKa: 3.859141
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8484654
• LogD (pH = 7.4): -4.4375873
• Log P: -1.2033648
• Molar Refractivity: 60.4442 cm^3
• Polarizability: 24.964235 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.776

Product Information

• Purity: 95%