2-[(3-{[2-(N-methylmethanesulfonamido)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 831282
• Molecular Formular: C13H19N3O5S
• Molecular Mass: 329.37206
• Monoisotopic Mass: 329.10454172
• SMILES: S(=O)(=O)(N(CCNC(=O)c1cc(NCC(=O)O)ccc1)C)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H19N3O5S/c1-16(22(2,20)21)7-6-14-13(19)10-4-3-5-11(8-10)15-9-12(17)18/h3-5,8,15H,6-7,9H2,1-2H3,(H,14,19)(H,17,18)
• InChIKey: OUANQMHBQWLADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[2-(N-methylmethanesulfonamido)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[2-(N-methylmethanesulfonamido)ethyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: ({3-[({2-[methyl(methylsulfonyl)amino]ethyl}amino)carbonyl]phenyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3217921
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9740808
• LogD (pH = 7.4): -4.499935
• Log P: -1.9934728
• Molar Refractivity: 82.2028 cm^3
• Polarizability: 31.326063 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.12
• LOG S: -3.01
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7