ethyl 3-{benzyl[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]amino}propanoate

• ChemBase ID: 157226
• Molecular Formular: C17H25N3O4S2
• Molecular Mass: 399.5281
• Monoisotopic Mass: 399.1286483
• SMILES: CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O/N=C(/C)\SC
• Canonical SMILES: CCOC(=O)CCN(SN(C(=O)O/N=C(\SC)/C)C)Cc1ccccc1
• InChI: InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3
• InChIKey: GMAUQNJOSOMMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{benzyl[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-{benzyl[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]amino}propanoate
• Synonyms: Alanycarb; 棉铃威

Database IDs

• CAS Number: 83130-01-2
• MDL Number: MFCD00274585
• PubChem SID: 162251363
• PubChem CID: 9576091

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1208158
• LogD (pH = 7.4): 3.1254854
• Log P: 3.1255453
• Molar Refractivity: 104.0186 cm^3
• Polarizability: 41.671673 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: RO0965000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 22-26-50
• Safety Statements: 28-36/37-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H330-H400
• GHS Precautionary statements: P260-P273-P284-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H25N3O4S2

DETAILS

Sigma Aldrich - 32872

Legal Information
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