(2S)-3-methyl-2-({[3-(sulfamoylmethyl)phenyl]carbamoyl}amino)butanamide

• ChemBase ID: 342659
• Molecular Formular: C13H20N4O4S
• Molecular Mass: 328.3873
• Monoisotopic Mass: 328.12052614
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)N[C@H](C(=O)N)C(C)C)ccc1)N
• Canonical SMILES: O=C(N[C@H](C(=O)N)C(C)C)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C13H20N4O4S/c1-8(2)11(12(14)18)17-13(19)16-10-5-3-4-9(6-10)7-22(15,20)21/h3-6,8,11H,7H2,1-2H3,(H2,14,18)(H2,15,20,21)(H2,16,17,19)/t11-/m0/s1
• InChIKey: IRUSBYSNSQMBGI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-({[3-(sulfamoylmethyl)phenyl]carbamoyl}amino)butanamide
• IUPAC Traditional name: (2S)-3-methyl-2-({[3-(sulfamoylmethyl)phenyl]carbamoyl}amino)butanamide
• Synonyms: N~2~-[({3-[(aminosulfonyl)methyl]phenyl}amino)carbonyl]-L-valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.94362
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.4034475
• LogD (pH = 7.4): -0.40355617
• Log P: -0.40344614
• Molar Refractivity: 82.636 cm^3
• Polarizability: 32.167336 Å^3
• Polar Surface Area: 144.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.71
• LOG S: -2.3
• Polar Surface Area: 144.38 Å^2
• Rotatable Bonds: 6