3-methyl-2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]amino}butanoic acid

• ChemBase ID: 231522
• Molecular Formular: C15H21N3O7S
• Molecular Mass: 387.40814
• Monoisotopic Mass: 387.11002103
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(NC(C(=O)O)C(C)C)cc1)N1CCOCC1
• Canonical SMILES: CC(C(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C15H21N3O7S/c1-10(2)14(15(19)20)16-12-4-3-11(9-13(12)18(21)22)26(23,24)17-5-7-25-8-6-17/h3-4,9-10,14,16H,5-8H2,1-2H3,(H,19,20)
• InChIKey: FKLHANAHRWAYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]amino}butanoic acid
• IUPAC Traditional name: 3-methyl-2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]amino}butanoic acid
• Synonyms: 3-Methyl-2-[4-(morpholine-4-sulfonyl)-2-nitro-phenylamino]-butyric acid

Database IDs

• MDL Number: MFCD03973114
• PubChem SID: 164287432
• PubChem CID: 3762450

CALCULATED PROPERTIES

• Acid pKa: 2.7511315
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.8779107
• LogD (pH = 7.4): -1.6925946
• Log P: 1.8051333
• Molar Refractivity: 94.1764 cm^3
• Polarizability: 35.89341 Å^3
• Polar Surface Area: 141.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.434

Product Information

• Purity: 95%