5-[(2R,3R,4S)-3,4-diaminothiolan-2-yl]pentanoic acid dihydrobromide

• ChemBase ID: 184770
• Molecular Formular: C9H20Br2N2O2S
• Molecular Mass: 380.1403
• Monoisotopic Mass: 377.96122289
• SMILES: S1[C@@H]([C@@H]([C@@H](C1)N)N)CCCCC(=O)O.Br.Br
• Canonical SMILES: OC(=O)CCCC[C@H]1SC[C@H]([C@H]1N)N.Br.Br
• InChI: InChI=1S/C9H18N2O2S.2BrH/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13;;/h6-7,9H,1-5,10-11H2,(H,12,13);2*1H/t6-,7-,9-;;/m1../s1
• InChIKey: UPDBWTRVCLZXJH-KVMRPWFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,3R,4S)-3,4-diaminothiolan-2-yl]pentanoic acid dihydrobromide
• IUPAC Traditional name: 5-[(2R,3R,4S)-3,4-diaminothiolan-2-yl]pentanoic acid dihydrobromide

Database IDs

• PubChem SID: 164240680
• PubChem CID: 44782316

CALCULATED PROPERTIES

• Acid pKa: 4.4107466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.818771
• LogD (pH = 7.4): -2.4285376
• Log P: -2.3293667
• Molar Refractivity: 56.9525 cm^3
• Polarizability: 23.21818 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HBr
• Classification: Derivatives & analogs of Natural Compounds