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

• ChemBase ID: 217753
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: N12[C@H](C(=O)N(CC1=O)CCC(=O)OC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COC(=O)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N3O4/c1-25-17(23)6-7-20-10-16(22)21-9-14-12(8-15(21)18(20)24)11-4-2-3-5-13(11)19-14/h2-5,15,19H,6-10H2,1H3/t15-/m0/s1
• InChIKey: NFCLBXNXUXTUIW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(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]propanoate
• IUPAC Traditional name: methyl 3-[(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]propanoate

Database IDs

• PubChem SID: 164273663
• PubChem CID: 16407749

CALCULATED PROPERTIES

• Acid pKa: 15.358373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09275678
• LogD (pH = 7.4): 0.09275678
• Log P: 0.09275678
• Molar Refractivity: 89.585 cm^3
• Polarizability: 35.678078 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds