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

• ChemBase ID: 132513
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1ccc2cc(ccc2c1)NC(=O)CCC(C(=O)O)N
• Canonical SMILES: O=C(Nc1ccc2c(c1)cccc2)CCC(C(=O)O)N
• InChI: InChI=1S/C15H16N2O3/c16-13(15(19)20)7-8-14(18)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,18)(H,19,20)
• InChIKey: XWCSDVVHAXLZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14525-44-1
• EC Number: 238-542-7
• MDL Number: MFCD00037743
• PubChem SID: 162226790; 24895132
• PubChem CID: 4178003

CALCULATED PROPERTIES

• Acid pKa: 2.1685522
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7703671
• LogD (pH = 7.4): -0.7751359
• Log P: -0.770389
• Molar Refractivity: 76.0152 cm^3
• Polarizability: 30.268906 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• 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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C