(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate

• ChemBase ID: 6024
• Molecular Formular: C16H30N2O5S
• Molecular Mass: 362.4848
• Monoisotopic Mass: 362.18754307
• SMILES: C(CNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C)S
• Canonical SMILES: SCCNC(=O)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O
• InChI: InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1
• InChIKey: KVQSHCZSRKQWCB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate
• IUPAC Traditional name: (3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate
• Synonyms: (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate

Database IDs

• PubChem SID: 160969449; 99444879
• PubChem CID: 25011727

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.070384
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.7073692
• LogD (pH = 7.4): 0.70651996
• Log P: 0.7073801
• Molar Refractivity: 93.5588 cm^3
• Polarizability: 37.12866 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.53
• LOG S: -3.68
• Solubility (Water): 7.54e-02 g/l

DETAILS

DrugBank - DB08408

Drug information: experimental