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

• ChemBase ID: 231110
• Molecular Formular: C15H21N3O7S2
• Molecular Mass: 419.47314
• Monoisotopic Mass: 419.08209203
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(NC(C(=O)O)CCSC)cc1)N1CCOCC1
• Canonical SMILES: CSCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H21N3O7S2/c1-26-9-4-13(15(19)20)16-12-3-2-11(10-14(12)18(21)22)27(23,24)17-5-7-25-8-6-17/h2-3,10,13,16H,4-9H2,1H3,(H,19,20)
• InChIKey: SRQVPUSHNDVRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03952576
• PubChem SID: 164287020
• PubChem CID: 5169129

CALCULATED PROPERTIES

• Acid pKa: 2.8053703
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.0671515
• LogD (pH = 7.4): -1.9245963
• Log P: 1.5690665
• Molar Refractivity: 102.2695 cm^3
• Polarizability: 38.95365 Å^3
• Polar Surface Area: 141.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%