benzyl N-{[({[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}methyl)carbamoyl]methyl}carbamate

• ChemBase ID: 132278
• Molecular Formular: C22H24ClN3O5
• Molecular Mass: 445.89606
• Monoisotopic Mass: 445.14044856
• SMILES: c1ccc(cc1)C[C@@H](C(=O)CCl)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: ClCC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H24ClN3O5/c23-12-19(27)18(11-16-7-3-1-4-8-16)26-21(29)14-24-20(28)13-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,24,28)(H,25,30)(H,26,29)/t18-/m0/s1
• InChIKey: JVPOZEGMCMVPAF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{[({[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}methyl)carbamoyl]methyl}carbamate
• IUPAC Traditional name: benzyl N-{[({[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}methyl)carbamoyl]methyl}carbamate
• Synonyms: Z-Gly-Gly-Phe chloromethyl ketone

Database IDs

• CAS Number: 35172-59-9
• MDL Number: MFCD00057806
• PubChem SID: 162226555
• PubChem CID: 10388837

CALCULATED PROPERTIES

• Acid pKa: 11.721753
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8966285
• LogD (pH = 7.4): 1.8966104
• Log P: 1.8966287
• Molar Refractivity: 114.7076 cm^3
• Polarizability: 44.615982 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3