4-[({[({1-[(naphthalen-2-yl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]butanoic acid

• ChemBase ID: 131539
• Molecular Formular: C28H30N4O6
• Molecular Mass: 518.561
• Monoisotopic Mass: 518.2165347
• SMILES: c1ccc(cc1)CC(C(=O)Nc1ccc2ccccc2c1)NC(=O)CNC(=O)CNC(=O)CCCC(=O)O
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc2c(c1)cccc2)Cc1ccccc1)CNC(=O)CNC(=O)CCCC(=O)O
• InChI: InChI=1S/C28H30N4O6/c33-24(11-6-12-27(36)37)29-17-25(34)30-18-26(35)32-23(15-19-7-2-1-3-8-19)28(38)31-22-14-13-20-9-4-5-10-21(20)16-22/h1-5,7-10,13-14,16,23H,6,11-12,15,17-18H2,(H,29,33)(H,30,34)(H,31,38)(H,32,35)(H,36,37)
• InChIKey: SCRMMJVITKQLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({[({1-[(naphthalen-2-yl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[({[({1-[(naphthalen-2-yl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]butanoic acid
• Synonyms: N-Glutaryl-Gly-Gly-Phe-β-naphthylamide

Database IDs

• CAS Number: 55145-12-5
• MDL Number: MFCD00133607
• PubChem SID: 162225817
• PubChem CID: 3272310

CALCULATED PROPERTIES

• Acid pKa: 4.0780807
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.05557393
• LogD (pH = 7.4): -1.7334921
• Log P: 1.3791052
• Molar Refractivity: 140.3889 cm^3
• Polarizability: 54.86677 Å^3
• Polar Surface Area: 153.7 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

DETAILS

Sigma Aldrich - G4636

Substrates
Substrate for chymotrypsin