methyl 5-[(2R,3R,4S)-3,4-diaminothiolan-2-yl]pentanoate dihydrobromide

• ChemBase ID: 182771
• Molecular Formular: C10H22Br2N2O2S
• Molecular Mass: 394.16688
• Monoisotopic Mass: 391.97687295
• SMILES: S1[C@@H]([C@@H]([C@@H](C1)N)N)CCCCC(=O)OC.Br.Br
• Canonical SMILES: COC(=O)CCCC[C@H]1SC[C@H]([C@H]1N)N.Br.Br
• InChI: InChI=1S/C10H20N2O2S.2BrH/c1-14-9(13)5-3-2-4-8-10(12)7(11)6-15-8;;/h7-8,10H,2-6,11-12H2,1H3;2*1H/t7-,8-,10-;;/m1../s1
• InChIKey: GIODCKWDMHNYJZ-IQBUSVOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238681
• PubChem CID: 52993270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3794923
• LogD (pH = 7.4): -2.143015
• Log P: 0.1308817
• Molar Refractivity: 61.7216 cm^3
• Polarizability: 25.305351 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HBr
• Classification: Rare Derivatives of Natural Compounds