2-amino-4-methanesulfonyl-N-(oxan-4-yl)butanamide hydrochloride

• ChemBase ID: 246283
• Molecular Formular: C10H21ClN2O4S
• Molecular Mass: 300.80274
• Monoisotopic Mass: 300.09105584
• SMILES: S(=O)(=O)(CCC(C(=O)NC1CCOCC1)N)C.Cl
• Canonical SMILES: NC(C(=O)NC1CCOCC1)CCS(=O)(=O)C.Cl
• InChI: InChI=1S/C10H20N2O4S.ClH/c1-17(14,15)7-4-9(11)10(13)12-8-2-5-16-6-3-8;/h8-9H,2-7,11H2,1H3,(H,12,13);1H
• InChIKey: XJPAXTJEPOLEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methanesulfonyl-N-(oxan-4-yl)butanamide hydrochloride
• IUPAC Traditional name: 2-amino-4-methanesulfonyl-N-(oxan-4-yl)butanamide hydrochloride
• Synonyms: 2-amino-4-methanesulfonyl-N-(oxan-4-yl)butanamide hydrochloride

Database IDs

• MDL Number: MFCD23144269
• PubChem SID: 164302193
• PubChem CID: 71757938

CALCULATED PROPERTIES

• Acid pKa: 14.955072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.875612
• LogD (pH = 7.4): -3.2312336
• Log P: -2.8179474
• Molar Refractivity: 64.2895 cm^3
• Polarizability: 26.113234 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.856

Product Information

• Purity: 95%