5-[(3aR,4R,6aR)-3a-hydroxy-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

• ChemBase ID: 204457
• Molecular Formular: C10H16N2O4S
• Molecular Mass: 260.31004
• Monoisotopic Mass: 260.083078
• SMILES: [C@@]12(NC(=O)N[C@H]1CS[C@H]2CCCCC(=O)O)O
• Canonical SMILES: OC(=O)CCCC[C@@H]1SC[C@H]2[C@]1(O)NC(=O)N2
• InChI: InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-10(16)6(5-17-7)11-9(15)12-10/h6-7,16H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,10+/m0/s1
• InChIKey: JGIJPQOHFHIFJA-NYNCVSEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,4R,6aR)-3a-hydroxy-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
• IUPAC Traditional name: 5-[(3aR,4R,6aR)-3a-hydroxy-2-oxo-tetrahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

Database IDs

• PubChem SID: 164260367
• PubChem CID: 7091708

CALCULATED PROPERTIES

• Acid pKa: 4.265034
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.2419528
• LogD (pH = 7.4): -2.9728572
• Log P: 0.015388873
• Molar Refractivity: 61.5734 cm^3
• Polarizability: 24.38994 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds