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

• ChemBase ID: 133679
• Molecular Formular: C17H30N2O5
• Molecular Mass: 342.4305
• Monoisotopic Mass: 342.21547207
• SMILES: CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(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: (2S,3S)-trans-Epoxysuccinyl-L-leucylamido-3-methylbutane ethyl ester; EST; E-64d

Database IDs

• CAS Number: 88321-09-9
• MDL Number: MFCD00132883
• PubChem SID: 24894681; 162227956
• PubChem CID: 65663

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: 97.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol, DMSO: >10 mg/mL

Safety Information

• RTECS: RR0404300
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... CAPN1(823)

DETAILS

Sigma Aldrich - E8640

Frequently Asked Questions
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