(2S)-2-({4-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]phenyl}formamido)propanoic acid

• ChemBase ID: 214751
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1ccc(C(=O)N[C@H](C(=O)O)C)cc1
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C21H19N3O5/c1-12(20(27)28)22-18(25)13-6-8-16(9-7-13)24-19(26)17-10-14-4-2-3-5-15(14)11-23(17)21(24)29/h2-9,12,17H,10-11H2,1H3,(H,22,25)(H,27,28)/t12-,17-/m0/s1
• InChIKey: WFPOJXZQGHPFNH-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({4-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]phenyl}formamido)propanoic acid
• IUPAC Traditional name: (2S)-2-({4-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]phenyl}formamido)propanoic acid

Database IDs

• PubChem SID: 164270661
• PubChem CID: 7097013

CALCULATED PROPERTIES

• Acid pKa: 3.3168986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41434994
• LogD (pH = 7.4): -1.669999
• Log P: 1.7524719
• Molar Refractivity: 102.8382 cm^3
• Polarizability: 39.00809 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds