(2S)-2-(butane-1-sulfonamido)propanoic acid

• ChemBase ID: 280496
• Molecular Formular: C7H15NO4S
• Molecular Mass: 209.2633
• Monoisotopic Mass: 209.07217897
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)C)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C7H15NO4S/c1-3-4-5-13(11,12)8-6(2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1
• InChIKey: OZSRHFORCGVPJI-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(butane-1-sulfonamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(butane-1-sulfonamido)propanoic acid
• Synonyms: (2S)-2-[(butylsulfonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09863552
• PubChem SID: 180666027
• PubChem CID: 2447740

CALCULATED PROPERTIES

• Acid pKa: 3.561393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7213085
• LogD (pH = 7.4): -3.1446323
• Log P: 0.21126233
• Molar Refractivity: 47.5395 cm^3
• Polarizability: 19.589157 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.11

Product Information

• Purity: 95%