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

• ChemBase ID: 215994
• Molecular Formular: C18H21N3O5S
• Molecular Mass: 391.44144
• Monoisotopic Mass: 391.12019179
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C18H21N3O5S/c1-27-10-13(17(24)25)19-15(22)6-7-20-16(23)14-8-11-4-2-3-5-12(11)9-21(14)18(20)26/h2-5,13-14H,6-10H2,1H3,(H,19,22)(H,24,25)/t13-,14-/m0/s1
• InChIKey: QCFOQWVNYZAXKH-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271904
• PubChem CID: 7097583

CALCULATED PROPERTIES

• Acid pKa: 3.4220798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4789594
• LogD (pH = 7.4): -2.8097408
• Log P: 0.5874878
• Molar Refractivity: 98.9657 cm^3
• Polarizability: 38.274464 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds