2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 791142
• Molecular Formular: C18H23N3O4S2
• Molecular Mass: 409.52292
• Monoisotopic Mass: 409.11299823
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)[C@H]([C@H](O)C)N)CC2)cc1)NCc1sccc1
• Canonical SMILES: N[C@H](C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1)[C@H](O)C
• InChI: InChI=1S/C18H23N3O4S2/c1-12(22)17(19)18(23)21-7-6-13-9-16(5-4-14(13)11-21)27(24,25)20-10-15-3-2-8-26-15/h2-5,8-9,12,17,20,22H,6-7,10-11,19H2,1H3/t12-,17+/m1/s1
• InChIKey: FXMGIFXOURZLOE-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(2-thienylmethyl)-2-L-threonyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115008
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6593953
• LogD (pH = 7.4): 0.03337804
• Log P: 0.6627862
• Molar Refractivity: 104.5547 cm^3
• Polarizability: 41.258305 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.5
• LOG S: -3.47
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5