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

• ChemBase ID: 268810
• Molecular Formular: C12H16ClN3O5S
• Molecular Mass: 349.79054
• Monoisotopic Mass: 349.04991931
• SMILES: c1(=O)[nH]c2c(o1)ccc(NC(=O)C(CCS(=O)(=O)C)N)c2.Cl
• Canonical SMILES: O=C(C(CCS(=O)(=O)C)N)Nc1ccc2c(c1)[nH]c(=O)o2.Cl
• InChI: InChI=1S/C12H15N3O5S.ClH/c1-21(18,19)5-4-8(13)11(16)14-7-2-3-10-9(6-7)15-12(17)20-10;/h2-3,6,8H,4-5,13H2,1H3,(H,14,16)(H,15,17);1H
• InChIKey: LGHDZPDZSWWUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622207
• PubChem SID: 164324720
• PubChem CID: 47003422

CALCULATED PROPERTIES

• Acid pKa: 9.409501
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.315866
• LogD (pH = 7.4): -1.7289646
• Log P: -1.5247793
• Molar Refractivity: 77.5786 cm^3
• Polarizability: 29.555592 Å^3
• Polar Surface Area: 127.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.617

Product Information

• Purity: 95%