(2S)-4-methyl-2-[(morpholine-4-carbonyl)amino]-N-[(2S)-1-oxo-4-phenylbutan-2-yl]pentanamide

• ChemBase ID: 106382
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C=O
• Canonical SMILES: O=C[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)CC(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O4/c1-16(2)14-19(23-21(27)24-10-12-28-13-11-24)20(26)22-18(15-25)9-8-17-6-4-3-5-7-17/h3-7,15-16,18-19H,8-14H2,1-2H3,(H,22,26)(H,23,27)/t18-,19-/m0/s1
• InChIKey: XNRCJIGMJOWOAZ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-[(morpholine-4-carbonyl)amino]-N-[(2S)-1-oxo-4-phenylbutan-2-yl]pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-(morpholine-4-carbonylamino)-N-[(2S)-1-oxo-4-phenylbutan-2-yl]pentanamide
• Synonyms: Mu-Leu-HPhe-CHO; Mu-L-HomoF-CHO; Mu-Leu-Homophe-Aldehyde

Database IDs

• PubChem SID: 162105425
• PubChem CID: 10340297

CALCULATED PROPERTIES

• Acid pKa: 12.997472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7953113
• LogD (pH = 7.4): 1.7953104
• Log P: 1.7953113
• Molar Refractivity: 106.7513 cm^3
• Polarizability: 41.55941 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 03AL040

A Cysteine protease inhibitor.