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]butanoic acid

• ChemBase ID: 217726
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCC(=O)O)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: OC(=O)CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N3O4/c22-16-10-20(7-3-6-17(23)24)18(25)15-8-12-11-4-1-2-5-13(11)19-14(12)9-21(15)16/h1-2,4-5,15,19H,3,6-10H2,(H,23,24)/t15-/m0/s1
• InChIKey: FPLPQJOBJNXASI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]butanoic acid
• IUPAC Traditional name: 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]butanoic acid

Database IDs

• PubChem SID: 164273636
• PubChem CID: 16407722

CALCULATED PROPERTIES

• Acid pKa: 4.2653985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0214745
• LogD (pH = 7.4): -2.7523873
• Log P: 0.23552392
• Molar Refractivity: 89.5709 cm^3
• Polarizability: 35.429195 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds