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

• ChemBase ID: 132323
• Molecular Formular: C27H30N4O6
• Molecular Mass: 506.5503
• Monoisotopic Mass: 506.2165347
• SMILES: COc1cc(cc2c1cccc2)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCC(=O)O)N
• Canonical SMILES: COc1cc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(CCC(=O)O)N)cc2c1cccc2
• InChI: InChI=1S/C27H30N4O6/c1-37-23-15-19(14-18-9-5-6-10-20(18)23)30-27(36)22(13-17-7-3-2-4-8-17)31-24(32)16-29-26(35)21(28)11-12-25(33)34/h2-10,14-15,21-22H,11-13,16,28H2,1H3,(H,29,35)(H,30,36)(H,31,32)(H,33,34)
• InChIKey: PBDYNZJYYRZOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100940-58-7
• MDL Number: MFCD00055905
• PubChem SID: 24895294; 162226600
• PubChem CID: 4184072

CALCULATED PROPERTIES

• Acid pKa: 3.7882245
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.9180188
• LogD (pH = 7.4): -0.97733885
• Log P: -0.91527647
• Molar Refractivity: 137.1983 cm^3
• Polarizability: 54.017166 Å^3
• Polar Surface Area: 159.85 Å^2
• Rotatable Bonds: 12
• 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
• Storage Temperature: -20°C