ethyl (2S,3S)-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}oxirane-2-carboxylate

• ChemBase ID: 313179
• Molecular Formular: C17H30N2O5
• Molecular Mass: 342.4305
• Monoisotopic Mass: 342.21547207
• SMILES: [C@H]1([C@H](O1)C(=O)OCC)C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C
• Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C
• InChI: InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1
• InChIKey: SRVFFFJZQVENJC-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S,3S)-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}oxirane-2-carboxylate
• IUPAC Traditional name: ethyl (2S,3S)-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}oxirane-2-carboxylate
• Synonyms: E-64d; E-64d(Aloxistatin,Loxistatin）

Database IDs

• CAS Number: 88321-09-9

CALCULATED PROPERTIES

• Acid pKa: 12.369131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5808483
• LogD (pH = 7.4): 1.5808442
• Log P: 1.5808485
• Molar Refractivity: 88.3331 cm^3
• Polarizability: 35.253292 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Cysteine Protease

Product Information

• Salt Data: Free Base