2-amino-4-(methylsulfanyl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)butanamide hydrochloride

• ChemBase ID: 269088
• Molecular Formular: C12H16ClN3O3S
• Molecular Mass: 317.79174
• Monoisotopic Mass: 317.06009007
• SMILES: c1(=O)[nH]c2c(o1)ccc(NC(=O)C(N)CCSC)c2.Cl
• Canonical SMILES: CSCCC(C(=O)Nc1ccc2c(c1)[nH]c(=O)o2)N.Cl
• InChI: InChI=1S/C12H15N3O3S.ClH/c1-19-5-4-8(13)11(16)14-7-2-3-10-9(6-7)15-12(17)18-10;/h2-3,6,8H,4-5,13H2,1H3,(H,14,16)(H,15,17);1H
• InChIKey: BFTKQZHNHKPOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(methylsulfanyl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)butanamide hydrochloride
• IUPAC Traditional name: 2-amino-4-(methylsulfanyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide hydrochloride
• Synonyms: 2-amino-4-(methylsulfanyl)-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)butanamide hydrochloride

Database IDs

• MDL Number: MFCD16817486
• PubChem SID: 164324998
• PubChem CID: 50988601

CALCULATED PROPERTIES

• Acid pKa: 9.43457
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7052267
• LogD (pH = 7.4): -0.04559672
• Log P: 0.6595534
• Molar Refractivity: 76.0695 cm^3
• Polarizability: 28.337122 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.277

Product Information

• Purity: 95%