2-amino-N-{[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]methyl}acetamide hydrochloride

• ChemBase ID: 131741
• Molecular Formular: C14H16ClN3O4
• Molecular Mass: 325.74754
• Monoisotopic Mass: 325.08293369
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)CNC(=O)CN.Cl
• Canonical SMILES: NCC(=O)NCC(=O)Nc1ccc2c(c1)oc(=O)cc2C.Cl
• InChI: InChI=1S/C14H15N3O4.ClH/c1-8-4-14(20)21-11-5-9(2-3-10(8)11)17-13(19)7-16-12(18)6-15;/h2-5H,6-7,15H2,1H3,(H,16,18)(H,17,19);1H
• InChIKey: ZRGZRZYKKHAMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]methyl}acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-{[(4-methyl-2-oxochromen-7-yl)carbamoyl]methyl}acetamide hydrochloride
• Synonyms: Gly-Gly-7-amido-4-methylcoumarin

Database IDs

• CAS Number: 191723-65-6
• MDL Number: MFCD00152090
• PubChem SID: 162226018
• PubChem CID: 24802181

CALCULATED PROPERTIES

• Acid pKa: 12.192064
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.969889
• LogD (pH = 7.4): -1.2816128
• Log P: -0.7089485
• Molar Refractivity: 76.8568 cm^3
• Polarizability: 28.88714 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 4
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (TLC)
• Compostion: Peptide content, ~65%