2-amino-4-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butanoic acid

• ChemBase ID: 132621
• Molecular Formular: C15H16N2O5
• Molecular Mass: 304.29794
• Monoisotopic Mass: 304.10592162
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)CCC(C(=O)O)N
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(=O)cc2C)CCC(C(=O)O)N
• InChI: InChI=1S/C15H16N2O5/c1-8-6-14(19)22-12-7-9(2-3-10(8)12)17-13(18)5-4-11(16)15(20)21/h2-3,6-7,11H,4-5,16H2,1H3,(H,17,18)(H,20,21)
• InChIKey: JPOAPPISZAGCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 2-amino-4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butanoic acid
• Synonyms: L-Glutamic acid γ-(7-amido-4-methylcoumarin)

Database IDs

• CAS Number: 72669-53-5
• MDL Number: MFCD00038085
• PubChem SID: 162226898; 24895148
• PubChem CID: 4406900

CALCULATED PROPERTIES

• Acid pKa: 1.5558466
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6506109
• LogD (pH = 7.4): -1.655505
• Log P: -1.6506562
• Molar Refractivity: 79.3376 cm^3
• Polarizability: 30.049864 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter