(2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 215980
• Molecular Formular: C21H27N3O5S
• Molecular Mass: 433.52118
• Monoisotopic Mass: 433.16714198
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C21H27N3O5S/c1-30-13-16(20(27)28)22-18(25)9-3-2-6-10-23-19(26)17-11-14-7-4-5-8-15(14)12-24(17)21(23)29/h4-5,7-8,16-17H,2-3,6,9-13H2,1H3,(H,22,25)(H,27,28)/t16-,17-/m0/s1
• InChIKey: SMJDGBAVGNJKCB-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164271890
• PubChem CID: 16406471

CALCULATED PROPERTIES

• Acid pKa: 4.0689106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3218345
• LogD (pH = 7.4): -1.352939
• Log P: 1.7652863
• Molar Refractivity: 112.9227 cm^3
• Polarizability: 43.763012 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds