(2S,3S)-2-[3-(azetidine-1-carbonyl)benzenesulfonamido]-3-methylpentanamide

• ChemBase ID: 551896
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N[C@H](C(=O)N)[C@H](CC)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NS(=O)(=O)c1cccc(c1)C(=O)N1CCC1)C
• InChI: InChI=1S/C16H23N3O4S/c1-3-11(2)14(15(17)20)18-24(22,23)13-7-4-6-12(10-13)16(21)19-8-5-9-19/h4,6-7,10-11,14,18H,3,5,8-9H2,1-2H3,(H2,17,20)/t11-,14-/m0/s1
• InChIKey: ANBNKRQFPKIGIE-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-[3-(azetidine-1-carbonyl)benzenesulfonamido]-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-[3-(azetidine-1-carbonyl)benzenesulfonamido]-3-methylpentanamide
• Synonyms: N~2~-{[3-(azetidin-1-ylcarbonyl)phenyl]sulfonyl}-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.841892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.56123114
• LogD (pH = 7.4): 0.5598606
• Log P: 0.5612487
• Molar Refractivity: 90.8781 cm^3
• Polarizability: 35.554573 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.09
• LOG S: -3.01
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 6