2-amino-4-[(4-methoxynaphthalen-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 133973
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: COc1cc(cc2c1cccc2)NC(=O)CCC(C(=O)O)N
• Canonical SMILES: COc1cc(NC(=O)CCC(C(=O)O)N)cc2c1cccc2
• InChI: InChI=1S/C16H18N2O4/c1-22-14-9-11(8-10-4-2-3-5-12(10)14)18-15(19)7-6-13(17)16(20)21/h2-5,8-9,13H,6-7,17H2,1H3,(H,18,19)(H,20,21)
• InChIKey: DUNDTSUHZJULAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[(4-methoxynaphthalen-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 2-amino-4-[(4-methoxynaphthalen-2-yl)carbamoyl]butanoic acid
• Synonyms: L-Glutamic acid γ-(4-methoxy-β-naphthylamide)

Database IDs

• CAS Number: 24723-50-0
• MDL Number: MFCD00037728
• PubChem SID: 162228250; 24895008
• PubChem CID: 4060966

CALCULATED PROPERTIES

• Acid pKa: 1.8470159
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.92822886
• LogD (pH = 7.4): -0.9330844
• Log P: -0.92831093
• Molar Refractivity: 82.4784 cm^3
• Polarizability: 32.788338 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

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