methyl (2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanoate

• ChemBase ID: 173849
• Molecular Formular: C15H25N3O3S
• Molecular Mass: 327.4423
• Monoisotopic Mass: 327.16166268
• SMILES: c1(csc(n1)C(C)C)CN(C)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C15H25N3O3S/c1-9(2)12(14(19)21-6)17-15(20)18(5)7-11-8-22-13(16-11)10(3)4/h8-10,12H,7H2,1-6H3,(H,17,20)/t12-/m0/s1
• InChIKey: WMOQPDKCUZISQT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanoate
• IUPAC Traditional name: methyl (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-3-methylbutanoate
• Synonyms: N-[[N-Methyl-N-[(2-isopropyl]-4-thiazolyl)methyl)amino]carbonyl-L-valine Methyl Ester

Database IDs

• CAS Number: 154248-99-4
• PubChem SID: 164229759
• PubChem CID: 10520283

CALCULATED PROPERTIES

• Acid pKa: 14.488666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2180626
• LogD (pH = 7.4): 2.2186482
• Log P: 2.2186558
• Molar Refractivity: 85.1168 cm^3
• Polarizability: 33.291733 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M314865

An intermediate in the synthesis of Ritonavir.