4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid

• ChemBase ID: 106574
• Molecular Formular: C25H32N4O7
• Molecular Mass: 500.54418
• Monoisotopic Mass: 500.22709938
• SMILES: COc1cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCC(=O)O)cc2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)C)C)C)cc2c1cccc2
• InChI: InChI=1S/C25H32N4O7/c1-14(26-21(30)10-7-11-22(31)32)23(33)27-15(2)24(34)28-16(3)25(35)29-18-12-17-8-5-6-9-19(17)20(13-18)36-4/h5-6,8-9,12-16H,7,10-11H2,1-4H3,(H,26,30)(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t14-,15-,16-/m0/s1
• InChIKey: JVKKIMYBLODMLM-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
• Synonyms: Glut-Ala-Ala-Ala-MNA; Glut-AAA-MNA; Glut-Ala-Ala-Ala-4-Methoxy-2-Naphthylamine

Database IDs

• PubChem SID: 162105530
• PubChem CID: 25108727

CALCULATED PROPERTIES

• Acid pKa: 4.179396
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.63557035
• LogD (pH = 7.4): -2.344747
• Log P: 0.7026361
• Molar Refractivity: 131.2209 cm^3
• Polarizability: 51.518803 Å^3
• Polar Surface Area: 162.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03MNA090

A fluorogenic/colorimetric substrate for Elastase.