N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid

• ChemBase ID: 6159
• Molecular Formular: C19H21N3O6S
• Molecular Mass: 419.45154
• Monoisotopic Mass: 419.11510641
• SMILES: OS(=O)(=O)Nc1ccc2c(c1)CN([C@H](C(=O)NC)C2)C(=O)OCc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OCc1ccccc1)NS(=O)(=O)O
• InChI: InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1
• InChIKey: MFDBNNQUDZFSES-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid
• IUPAC Traditional name: N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
• Synonyms: (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER

Database IDs

• PubChem SID: 99445020; 160969584
• PubChem CID: 5327153

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.3696325
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2525615
• LogD (pH = 7.4): -1.2525752
• Log P: 1.1238234
• Molar Refractivity: 104.889 cm^3
• Polarizability: 41.20686 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.06
• LOG S: -3.77
• Solubility (Water): 7.08e-02 g/l

DETAILS

DrugBank - DB08549

Drug information: experimental