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

• ChemBase ID: 214989
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C23H23N3O5/c27-20(24-18(22(29)30)12-15-6-2-1-3-7-15)10-11-25-21(28)19-13-16-8-4-5-9-17(16)14-26(19)23(25)31/h1-9,18-19H,10-14H2,(H,24,27)(H,29,30)/t18-,19-/m0/s1
• InChIKey: FMSWDQKKHNMTCT-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270899
• PubChem CID: 16405646

CALCULATED PROPERTIES

• Acid pKa: 3.5618527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12388593
• LogD (pH = 7.4): -1.5477217
• Log P: 1.8082529
• Molar Refractivity: 111.2074 cm^3
• Polarizability: 42.901615 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