methyl 4-[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]butanoate

• ChemBase ID: 218464
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCC(=O)OC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COC(=O)CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N3O4/c1-26-18(24)7-4-8-21-11-17(23)22-10-15-13(9-16(22)19(21)25)12-5-2-3-6-14(12)20-15/h2-3,5-6,16,20H,4,7-11H2,1H3/t16-/m0/s1
• InChIKey: JMEWJFXXHKDXDL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]butanoate
• IUPAC Traditional name: methyl 4-[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]butanoate

Database IDs

• PubChem SID: 164274374
• PubChem CID: 16408426

CALCULATED PROPERTIES

• Acid pKa: 15.358375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.381418
• LogD (pH = 7.4): 0.381418
• Log P: 0.381418
• Molar Refractivity: 94.34 cm^3
• Polarizability: 37.51558 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds