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

• ChemBase ID: 215690
• Molecular Formular: C18H21N3O6
• Molecular Mass: 375.37584
• Monoisotopic Mass: 375.14303541
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@H](C(=O)O)C(O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(O)C)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C18H21N3O6/c1-10(22)15(17(25)26)19-14(23)6-7-20-16(24)13-8-11-4-2-3-5-12(11)9-21(13)18(20)27/h2-5,10,13,15,22H,6-9H2,1H3,(H,19,23)(H,25,26)/t10?,13-,15-/m0/s1
• InChIKey: VJGNJUZNNRXTBM-PMTAXLFXSA-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-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164271600
• PubChem CID: 16406255

CALCULATED PROPERTIES

• Acid pKa: 3.3229446
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6394715
• LogD (pH = 7.4): -3.8995497
• Log P: -0.4784083
• Molar Refractivity: 92.5509 cm^3
• Polarizability: 35.883823 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds